Jump To Section:

Identification Taxonomy Ontology Physical properties Spectra Biological properties Concentrations Links References enzymes (5) Show 5 proteins XML

Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-06 15:16:50 UTC

Update Date

2022-03-07 02:51:42 UTC

HMDB ID

HMDB0014669

Secondary Accession Numbers

HMDB14669

Metabolite Identification

Common Name

Lercanidipine

Description

Lercanidipine is only found in individuals that have used or taken this drug. It is a calcium channel blocker of the dihydropyridine class. It is sold under various commercial names including Zanidip.By deforming the channel, inhibiting ion-control gating mechanisms, and/or interfering with the release of calcium from the sarcoplasmic reticulum, Lercanidipine inhibits the influx of extracellular calcium across the myocardial and vascular smooth muscle cell membranes The decrease in intracellular calcium inhibits the contractile processes of the myocardial smooth muscle cells, causing dilation of the coronary and systemic arteries, increased oxygen delivery to the myocardial tissue, decreased total peripheral resistance, decreased systemic blood pressure, and decreased afterload.

Structure

MOL 3D MOL SDF 3D SDF PDB 3D PDB SMILES InChI

528
  Mrv0541 02231214452D          

 45 48  0  0  1  0            999 V2000
    8.0804   -0.9818    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.7949    0.2558    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.3674   -0.9818    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.6529    0.2558    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.6529    2.7308    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   12.3674    1.4933    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9370   -0.5693    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.2239   -2.2193    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.6529    1.9058    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    7.3659   -0.5693    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6515   -0.1568    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2224   -0.1568    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5080   -0.5693    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7935   -0.1568    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2239   -0.5693    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7784    0.1452    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9534   -1.2837    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5094   -0.9818    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9370   -1.3943    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0791   -0.5693    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7935    0.6683    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9383   -0.9818    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7949   -0.5693    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5094   -1.8068    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2239    0.2558    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9383   -1.8068    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0791   -1.3943    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0791    1.0808    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645   -0.1568    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5080    1.0808    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7949   -2.2193    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9383    0.6683    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5094    0.6683    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6529   -0.5693    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6529   -2.2193    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9383    1.4933    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645   -1.8068    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0791    1.9058    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500   -0.5693    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5080    1.9058    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5094    1.4933    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500   -1.3943    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7935    2.3183    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2239    1.9058    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0818   -0.5693    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 10  1  0  0  0  0
  1 23  1  0  0  0  0
  2 23  2  0  0  0  0
  3 34  1  0  0  0  0
  3 45  1  0  0  0  0
  4 34  2  0  0  0  0
  5  9  1  0  0  0  0
  6  9  2  0  0  0  0
  7 11  1  0  0  0  0
  7 12  1  0  0  0  0
  7 19  1  0  0  0  0
  8 24  1  0  0  0  0
  8 26  1  0  0  0  0
  9 36  1  0  0  0  0
 10 11  1  0  0  0  0
 10 16  1  0  0  0  0
 10 17  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 20  1  0  0  0  0
 14 21  1  0  0  0  0
 15 18  1  0  0  0  0
 15 22  1  0  0  0  0
 15 25  1  0  0  0  0
 18 23  1  0  0  0  0
 18 24  2  0  0  0  0
 20 27  2  0  0  0  0
 20 29  1  0  0  0  0
 21 28  2  0  0  0  0
 21 30  1  0  0  0  0
 22 26  2  0  0  0  0
 22 34  1  0  0  0  0
 24 31  1  0  0  0  0
 25 32  2  0  0  0  0
 25 33  1  0  0  0  0
 26 35  1  0  0  0  0
 27 37  1  0  0  0  0
 28 38  1  0  0  0  0
 29 39  2  0  0  0  0
 30 40  2  0  0  0  0
 32 36  1  0  0  0  0
 33 41  2  0  0  0  0
 36 44  2  0  0  0  0
 37 42  2  0  0  0  0
 38 43  2  0  0  0  0
 39 42  1  0  0  0  0
 40 43  1  0  0  0  0
 41 44  1  0  0  0  0
M  CHG  2   5  -1   9   1
M  END

HMDB0014669
     RDKit          3D
Lercanidipine
 86 89  0  0  0  0  0  0  0  0999 V2000
    7.1708   -3.9152   -0.6019 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8117   -2.5889   -0.9992 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5133   -2.1883   -1.0427 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6056   -3.0201   -0.7212 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0795   -0.8335   -1.4422 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0256    0.0305   -1.7738 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4743   -0.3077   -1.7575 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6094    1.3217   -2.1629 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.2325    1.6887   -2.2035 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8799    3.1038   -2.6205 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3239    0.8146   -1.8752 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9141    1.2589   -1.9385 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5657    2.3981   -2.2646 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8932    0.3560   -1.6173 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4907    0.6958   -1.6288 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9434    1.1870   -2.9613 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1739   -0.6904   -1.4640 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8886    1.4905   -0.4534 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2365    1.8782   -0.3829 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6227    2.8788   -1.2989 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8472    1.9934    0.8848 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1189    0.6760    1.5953 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0713   -0.1964    0.8428 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2643   -1.4624    1.5826 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8985   -1.5707    2.8922 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0823   -2.7409    3.5886 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6349   -3.8478    3.0171 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0166   -3.7557    1.6723 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8313   -2.5826    0.9776 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4154    0.4731    0.7410 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7748    1.0247   -0.4583 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9953    1.6545   -0.5724 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8632    1.7323    0.5182 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4945    1.1741    1.7216 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2637    0.5427    1.8278 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6398   -0.5397   -1.4213 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2212   -0.6635    0.0318 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1904   -1.4603    0.4487 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8377   -1.5614    1.7886 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5395   -0.8461    2.7251 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5943   -0.0268    2.3300 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2873    0.6957    3.3192 N   0  0  0  0  0  4  0  0  0  0  0  0
    5.2261    1.4406    2.9823 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9675    0.6059    4.6408 O   0  0  0  0  0  1  0  0  0  0  0  0
    3.9084    0.0435    0.9914 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3492   -4.5369   -1.4797 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1093   -3.8181   -0.0158 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3777   -4.3152    0.0853 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6936   -1.0964   -2.4806 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0467    0.6063   -2.0584 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8605   -0.5817   -0.7668 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3250    2.0525   -2.4387 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3212    3.1375   -3.5490 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8317    3.6591   -2.8005 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4047    3.6464   -1.7812 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9156    0.7201   -3.2360 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1965    0.7696   -3.7221 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8874    2.2619   -3.1169 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2334   -0.9008   -0.3867 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5732   -1.4271   -1.9868 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1696   -0.6422   -1.9701 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1929    2.3721   -0.2774 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6834    0.8668    0.4823 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0888    2.4966   -2.2452 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4749    3.5197   -0.8730 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8452    3.6487   -1.5030 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0944    2.5005    1.5636 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7418    2.6331    0.9488 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6343    0.9639    2.5383 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1794    0.1670    1.7990 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6955   -0.4583   -0.1636 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4484   -0.7651    3.4483 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7802   -2.8177    4.6540 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7729   -4.7687    3.5847 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4479   -4.6427    1.2481 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1356   -2.5306   -0.0789 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1315    0.9998   -1.3389 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2964    2.0913   -1.5148 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8340    2.2385    0.4157 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1924    1.2527    2.5433 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9910    0.1050    2.7807 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0751   -1.3113   -2.0042 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6244   -2.0405   -0.2868 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0084   -2.2008    2.0798 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2877   -0.9057    3.7846 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7371    0.6895    0.6884 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  3  5  1  0
  5  6  2  0
  6  7  1  0
  6  8  1  0
  8  9  1  0
  9 10  1  0
  9 11  2  0
 11 12  1  0
 12 13  2  0
 12 14  1  0
 14 15  1  0
 15 16  1  0
 15 17  1  0
 15 18  1  0
 18 19  1  0
 19 20  1  0
 19 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  2  0
 27 28  1  0
 28 29  2  0
 23 30  1  0
 30 31  2  0
 31 32  1  0
 32 33  2  0
 33 34  1  0
 34 35  2  0
 11 36  1  0
 36 37  1  0
 37 38  2  0
 38 39  1  0
 39 40  2  0
 40 41  1  0
 41 42  1  0
 42 43  2  0
 42 44  1  0
 41 45  2  0
 36  5  1  0
 45 37  1  0
 29 24  1  0
 35 30  1  0
  1 46  1  0
  1 47  1  0
  1 48  1  0
  7 49  1  0
  7 50  1  0
  7 51  1  0
  8 52  1  0
 10 53  1  0
 10 54  1  0
 10 55  1  0
 16 56  1  0
 16 57  1  0
 16 58  1  0
 17 59  1  0
 17 60  1  0
 17 61  1  0
 18 62  1  0
 18 63  1  0
 20 64  1  0
 20 65  1  0
 20 66  1  0
 21 67  1  0
 21 68  1  0
 22 69  1  0
 22 70  1  0
 23 71  1  0
 25 72  1  0
 26 73  1  0
 27 74  1  0
 28 75  1  0
 29 76  1  0
 31 77  1  0
 32 78  1  0
 33 79  1  0
 34 80  1  0
 35 81  1  0
 36 82  1  0
 38 83  1  0
 39 84  1  0
 40 85  1  0
 45 86  1  0
M  CHG  2  42   1  44  -1
M  END

528
  Mrv0541 02231214452D          

 45 48  0  0  1  0            999 V2000
    8.0804   -0.9818    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.7949    0.2558    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.3674   -0.9818    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.6529    0.2558    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.6529    2.7308    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   12.3674    1.4933    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9370   -0.5693    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.2239   -2.2193    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.6529    1.9058    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    7.3659   -0.5693    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6515   -0.1568    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2224   -0.1568    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5080   -0.5693    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7935   -0.1568    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2239   -0.5693    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7784    0.1452    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9534   -1.2837    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5094   -0.9818    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9370   -1.3943    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0791   -0.5693    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7935    0.6683    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9383   -0.9818    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7949   -0.5693    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5094   -1.8068    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2239    0.2558    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9383   -1.8068    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0791   -1.3943    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0791    1.0808    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645   -0.1568    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5080    1.0808    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7949   -2.2193    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9383    0.6683    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5094    0.6683    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6529   -0.5693    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6529   -2.2193    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9383    1.4933    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645   -1.8068    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0791    1.9058    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500   -0.5693    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5080    1.9058    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5094    1.4933    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500   -1.3943    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7935    2.3183    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2239    1.9058    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0818   -0.5693    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 10  1  0  0  0  0
  1 23  1  0  0  0  0
  2 23  2  0  0  0  0
  3 34  1  0  0  0  0
  3 45  1  0  0  0  0
  4 34  2  0  0  0  0
  5  9  1  0  0  0  0
  6  9  2  0  0  0  0
  7 11  1  0  0  0  0
  7 12  1  0  0  0  0
  7 19  1  0  0  0  0
  8 24  1  0  0  0  0
  8 26  1  0  0  0  0
  9 36  1  0  0  0  0
 10 11  1  0  0  0  0
 10 16  1  0  0  0  0
 10 17  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 20  1  0  0  0  0
 14 21  1  0  0  0  0
 15 18  1  0  0  0  0
 15 22  1  0  0  0  0
 15 25  1  0  0  0  0
 18 23  1  0  0  0  0
 18 24  2  0  0  0  0
 20 27  2  0  0  0  0
 20 29  1  0  0  0  0
 21 28  2  0  0  0  0
 21 30  1  0  0  0  0
 22 26  2  0  0  0  0
 22 34  1  0  0  0  0
 24 31  1  0  0  0  0
 25 32  2  0  0  0  0
 25 33  1  0  0  0  0
 26 35  1  0  0  0  0
 27 37  1  0  0  0  0
 28 38  1  0  0  0  0
 29 39  2  0  0  0  0
 30 40  2  0  0  0  0
 32 36  1  0  0  0  0
 33 41  2  0  0  0  0
 36 44  2  0  0  0  0
 37 42  2  0  0  0  0
 38 43  2  0  0  0  0
 39 42  1  0  0  0  0
 40 43  1  0  0  0  0
 41 44  1  0  0  0  0
M  CHG  2   5  -1   9   1
M  END
> <DATABASE_ID>
HMDB0014669

> <DATABASE_NAME>
hmdb

> <SMILES>
COC(=O)C1=C(C)NC(C)=C(C1C1=CC(=CC=C1)[N+]([O-])=O)C(=O)OC(C)(C)CN(C)CCC(C1=CC=CC=C1)C1=CC=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C36H41N3O6/c1-24-31(34(40)44-6)33(28-18-13-19-29(22-28)39(42)43)32(25(2)37-24)35(41)45-36(3,4)23-38(5)21-20-30(26-14-9-7-10-15-26)27-16-11-8-12-17-27/h7-19,22,30,33,37H,20-21,23H2,1-6H3

> <INCHI_KEY>
ZDXUKAKRHYTAKV-UHFFFAOYSA-N

> <FORMULA>
C36H41N3O6

> <MOLECULAR_WEIGHT>
611.7272

> <EXACT_MASS>
611.299536059

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_AVERAGE_POLARIZABILITY>
65.78264561142419

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
3-{1-[(3,3-diphenylpropyl)(methyl)amino]-2-methylpropan-2-yl} 5-methyl 2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate

> <ALOGPS_LOGP>
6.42

> <JCHEM_LOGP>
6.409816553333332

> <ALOGPS_LOGS>
-6.59

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_BASIC>
9.36311699921927

> <JCHEM_POLAR_SURFACE_AREA>
113.69

> <JCHEM_REFRACTIVITY>
177.8529999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
14

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.56e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
lercanidipine

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0014669
     RDKit          3D
Lercanidipine
 86 89  0  0  0  0  0  0  0  0999 V2000
    7.1708   -3.9152   -0.6019 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8117   -2.5889   -0.9992 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5133   -2.1883   -1.0427 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6056   -3.0201   -0.7212 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0795   -0.8335   -1.4422 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0256    0.0305   -1.7738 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4743   -0.3077   -1.7575 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6094    1.3217   -2.1629 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.2325    1.6887   -2.2035 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8799    3.1038   -2.6205 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3239    0.8146   -1.8752 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9141    1.2589   -1.9385 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5657    2.3981   -2.2646 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8932    0.3560   -1.6173 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4907    0.6958   -1.6288 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9434    1.1870   -2.9613 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1739   -0.6904   -1.4640 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8886    1.4905   -0.4534 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2365    1.8782   -0.3829 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6227    2.8788   -1.2989 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8472    1.9934    0.8848 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1189    0.6760    1.5953 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0713   -0.1964    0.8428 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2643   -1.4624    1.5826 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8985   -1.5707    2.8922 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0823   -2.7409    3.5886 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6349   -3.8478    3.0171 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0166   -3.7557    1.6723 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8313   -2.5826    0.9776 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4154    0.4731    0.7410 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7748    1.0247   -0.4583 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9953    1.6545   -0.5724 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8632    1.7323    0.5182 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4945    1.1741    1.7216 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2637    0.5427    1.8278 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6398   -0.5397   -1.4213 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2212   -0.6635    0.0318 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1904   -1.4603    0.4487 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8377   -1.5614    1.7886 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5395   -0.8461    2.7251 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5943   -0.0268    2.3300 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2873    0.6957    3.3192 N   0  0  0  0  0  4  0  0  0  0  0  0
    5.2261    1.4406    2.9823 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9675    0.6059    4.6408 O   0  0  0  0  0  1  0  0  0  0  0  0
    3.9084    0.0435    0.9914 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3492   -4.5369   -1.4797 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1093   -3.8181   -0.0158 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3777   -4.3152    0.0853 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6936   -1.0964   -2.4806 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0467    0.6063   -2.0584 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8605   -0.5817   -0.7668 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3250    2.0525   -2.4387 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3212    3.1375   -3.5490 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8317    3.6591   -2.8005 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4047    3.6464   -1.7812 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9156    0.7201   -3.2360 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1965    0.7696   -3.7221 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8874    2.2619   -3.1169 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2334   -0.9008   -0.3867 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5732   -1.4271   -1.9868 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1696   -0.6422   -1.9701 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1929    2.3721   -0.2774 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6834    0.8668    0.4823 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0888    2.4966   -2.2452 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4749    3.5197   -0.8730 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8452    3.6487   -1.5030 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0944    2.5005    1.5636 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7418    2.6331    0.9488 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6343    0.9639    2.5383 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1794    0.1670    1.7990 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6955   -0.4583   -0.1636 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4484   -0.7651    3.4483 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7802   -2.8177    4.6540 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7729   -4.7687    3.5847 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4479   -4.6427    1.2481 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1356   -2.5306   -0.0789 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1315    0.9998   -1.3389 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2964    2.0913   -1.5148 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8340    2.2385    0.4157 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1924    1.2527    2.5433 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9910    0.1050    2.7807 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0751   -1.3113   -2.0042 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6244   -2.0405   -0.2868 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0084   -2.2008    2.0798 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2877   -0.9057    3.7846 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7371    0.6895    0.6884 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  3  5  1  0
  5  6  2  0
  6  7  1  0
  6  8  1  0
  8  9  1  0
  9 10  1  0
  9 11  2  0
 11 12  1  0
 12 13  2  0
 12 14  1  0
 14 15  1  0
 15 16  1  0
 15 17  1  0
 15 18  1  0
 18 19  1  0
 19 20  1  0
 19 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  2  0
 27 28  1  0
 28 29  2  0
 23 30  1  0
 30 31  2  0
 31 32  1  0
 32 33  2  0
 33 34  1  0
 34 35  2  0
 11 36  1  0
 36 37  1  0
 37 38  2  0
 38 39  1  0
 39 40  2  0
 40 41  1  0
 41 42  1  0
 42 43  2  0
 42 44  1  0
 41 45  2  0
 36  5  1  0
 45 37  1  0
 29 24  1  0
 35 30  1  0
  1 46  1  0
  1 47  1  0
  1 48  1  0
  7 49  1  0
  7 50  1  0
  7 51  1  0
  8 52  1  0
 10 53  1  0
 10 54  1  0
 10 55  1  0
 16 56  1  0
 16 57  1  0
 16 58  1  0
 17 59  1  0
 17 60  1  0
 17 61  1  0
 18 62  1  0
 18 63  1  0
 20 64  1  0
 20 65  1  0
 20 66  1  0
 21 67  1  0
 21 68  1  0
 22 69  1  0
 22 70  1  0
 23 71  1  0
 25 72  1  0
 26 73  1  0
 27 74  1  0
 28 75  1  0
 29 76  1  0
 31 77  1  0
 32 78  1  0
 33 79  1  0
 34 80  1  0
 35 81  1  0
 36 82  1  0
 38 83  1  0
 39 84  1  0
 40 85  1  0
 45 86  1  0
M  CHG  2  42   1  44  -1
M  END

HEADER    PROTEIN                                 23-FEB-12   NONE
TITLE     NULL                                                        
COMPND    MOLECULE: 528                                               
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   23-FEB-12         0                                  
HETATM    1  O   UNK     0      15.083  -1.833   0.000  0.00  0.00           O+0
HETATM    2  O   UNK     0      16.417   0.477   0.000  0.00  0.00           O+0
HETATM    3  O   UNK     0      23.086  -1.833   0.000  0.00  0.00           O+0
HETATM    4  O   UNK     0      21.752   0.477   0.000  0.00  0.00           O+0
HETATM    5  O   UNK     0      21.752   5.097   0.000  0.00  0.00           O-1
HETATM    6  O   UNK     0      23.086   2.787   0.000  0.00  0.00           O+0
HETATM    7  N   UNK     0      11.082  -1.063   0.000  0.00  0.00           N+0
HETATM    8  N   UNK     0      19.085  -4.143   0.000  0.00  0.00           N+0
HETATM    9  N   UNK     0      21.752   3.557   0.000  0.00  0.00           N+1
HETATM   10  C   UNK     0      13.750  -1.063   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      12.416  -0.293   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       9.748  -0.293   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       8.415  -1.063   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       7.081  -0.293   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      19.085  -1.063   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      14.520   0.271   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      12.980  -2.396   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      17.751  -1.833   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      11.082  -2.603   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       5.748  -1.063   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       7.081   1.247   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      20.418  -1.833   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      16.417  -1.063   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      17.751  -3.373   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      19.085   0.477   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      20.418  -3.373   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       5.748  -2.603   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       5.748   2.017   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       4.414  -0.293   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       8.415   2.017   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      16.417  -4.143   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      20.418   1.247   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      17.751   1.247   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      21.752  -1.063   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      21.752  -4.143   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0      20.418   2.787   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0       4.414  -3.373   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0       5.748   3.557   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0       3.080  -1.063   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0       8.415   3.557   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0      17.751   2.787   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0       3.080  -2.603   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0       7.081   4.327   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0      19.085   3.557   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0      24.419  -1.063   0.000  0.00  0.00           C+0
CONECT    1   10   23                                                       
CONECT    2   23                                                            
CONECT    3   34   45                                                       
CONECT    4   34                                                            
CONECT    5    9                                                            
CONECT    6    9                                                            
CONECT    7   11   12   19                                                  
CONECT    8   24   26                                                       
CONECT    9    5    6   36                                                  
CONECT   10    1   11   16   17                                             
CONECT   11    7   10                                                       
CONECT   12    7   13                                                       
CONECT   13   12   14                                                       
CONECT   14   13   20   21                                                  
CONECT   15   18   22   25                                                  
CONECT   16   10                                                            
CONECT   17   10                                                            
CONECT   18   15   23   24                                                  
CONECT   19    7                                                            
CONECT   20   14   27   29                                                  
CONECT   21   14   28   30                                                  
CONECT   22   15   26   34                                                  
CONECT   23    1    2   18                                                  
CONECT   24    8   18   31                                                  
CONECT   25   15   32   33                                                  
CONECT   26    8   22   35                                                  
CONECT   27   20   37                                                       
CONECT   28   21   38                                                       
CONECT   29   20   39                                                       
CONECT   30   21   40                                                       
CONECT   31   24                                                            
CONECT   32   25   36                                                       
CONECT   33   25   41                                                       
CONECT   34    3    4   22                                                  
CONECT   35   26                                                            
CONECT   36    9   32   44                                                  
CONECT   37   27   42                                                       
CONECT   38   28   43                                                       
CONECT   39   29   42                                                       
CONECT   40   30   43                                                       
CONECT   41   33   44                                                       
CONECT   42   37   39                                                       
CONECT   43   38   40                                                       
CONECT   44   36   41                                                       
CONECT   45    3                                                            
MASTER        0    0    0    0    0    0    0    0   45    0   96    0
END

COMPND    HMDB0014669
HETATM    1  C1  UNL     1       7.171  -3.915  -0.602  1.00  0.00           C  
HETATM    2  O1  UNL     1       6.812  -2.589  -0.999  1.00  0.00           O  
HETATM    3  C2  UNL     1       5.513  -2.188  -1.043  1.00  0.00           C  
HETATM    4  O2  UNL     1       4.606  -3.020  -0.721  1.00  0.00           O  
HETATM    5  C3  UNL     1       5.080  -0.834  -1.442  1.00  0.00           C  
HETATM    6  C4  UNL     1       6.026   0.030  -1.774  1.00  0.00           C  
HETATM    7  C5  UNL     1       7.474  -0.308  -1.758  1.00  0.00           C  
HETATM    8  N1  UNL     1       5.609   1.322  -2.163  1.00  0.00           N  
HETATM    9  C6  UNL     1       4.232   1.689  -2.204  1.00  0.00           C  
HETATM   10  C7  UNL     1       3.880   3.104  -2.621  1.00  0.00           C  
HETATM   11  C8  UNL     1       3.324   0.815  -1.875  1.00  0.00           C  
HETATM   12  C9  UNL     1       1.914   1.259  -1.939  1.00  0.00           C  
HETATM   13  O3  UNL     1       1.566   2.398  -2.265  1.00  0.00           O  
HETATM   14  O4  UNL     1       0.893   0.356  -1.617  1.00  0.00           O  
HETATM   15  C10 UNL     1      -0.491   0.696  -1.629  1.00  0.00           C  
HETATM   16  C11 UNL     1      -0.943   1.187  -2.961  1.00  0.00           C  
HETATM   17  C12 UNL     1      -1.174  -0.690  -1.464  1.00  0.00           C  
HETATM   18  C13 UNL     1      -0.889   1.491  -0.453  1.00  0.00           C  
HETATM   19  N2  UNL     1      -2.236   1.878  -0.383  1.00  0.00           N  
HETATM   20  C14 UNL     1      -2.623   2.879  -1.299  1.00  0.00           C  
HETATM   21  C15 UNL     1      -2.847   1.993   0.885  1.00  0.00           C  
HETATM   22  C16 UNL     1      -3.119   0.676   1.595  1.00  0.00           C  
HETATM   23  C17 UNL     1      -4.071  -0.196   0.843  1.00  0.00           C  
HETATM   24  C18 UNL     1      -4.264  -1.462   1.583  1.00  0.00           C  
HETATM   25  C19 UNL     1      -3.899  -1.571   2.892  1.00  0.00           C  
HETATM   26  C20 UNL     1      -4.082  -2.741   3.589  1.00  0.00           C  
HETATM   27  C21 UNL     1      -4.635  -3.848   3.017  1.00  0.00           C  
HETATM   28  C22 UNL     1      -5.017  -3.756   1.672  1.00  0.00           C  
HETATM   29  C23 UNL     1      -4.831  -2.583   0.978  1.00  0.00           C  
HETATM   30  C24 UNL     1      -5.415   0.473   0.741  1.00  0.00           C  
HETATM   31  C25 UNL     1      -5.775   1.025  -0.458  1.00  0.00           C  
HETATM   32  C26 UNL     1      -6.995   1.654  -0.572  1.00  0.00           C  
HETATM   33  C27 UNL     1      -7.863   1.732   0.518  1.00  0.00           C  
HETATM   34  C28 UNL     1      -7.494   1.174   1.722  1.00  0.00           C  
HETATM   35  C29 UNL     1      -6.264   0.543   1.828  1.00  0.00           C  
HETATM   36  C30 UNL     1       3.640  -0.540  -1.421  1.00  0.00           C  
HETATM   37  C31 UNL     1       3.221  -0.664   0.032  1.00  0.00           C  
HETATM   38  C32 UNL     1       2.190  -1.460   0.449  1.00  0.00           C  
HETATM   39  C33 UNL     1       1.838  -1.561   1.789  1.00  0.00           C  
HETATM   40  C34 UNL     1       2.540  -0.846   2.725  1.00  0.00           C  
HETATM   41  C35 UNL     1       3.594  -0.027   2.330  1.00  0.00           C  
HETATM   42  N3  UNL     1       4.287   0.696   3.319  1.00  0.00           N1+
HETATM   43  O5  UNL     1       5.226   1.441   2.982  1.00  0.00           O  
HETATM   44  O6  UNL     1       3.967   0.606   4.641  1.00  0.00           O1-
HETATM   45  C36 UNL     1       3.908   0.044   0.991  1.00  0.00           C  
HETATM   46  H1  UNL     1       7.349  -4.537  -1.480  1.00  0.00           H  
HETATM   47  H2  UNL     1       8.109  -3.818  -0.016  1.00  0.00           H  
HETATM   48  H3  UNL     1       6.378  -4.315   0.085  1.00  0.00           H  
HETATM   49  H4  UNL     1       7.694  -1.096  -2.481  1.00  0.00           H  
HETATM   50  H5  UNL     1       8.047   0.606  -2.058  1.00  0.00           H  
HETATM   51  H6  UNL     1       7.860  -0.582  -0.767  1.00  0.00           H  
HETATM   52  H7  UNL     1       6.325   2.052  -2.439  1.00  0.00           H  
HETATM   53  H8  UNL     1       3.321   3.138  -3.549  1.00  0.00           H  
HETATM   54  H9  UNL     1       4.832   3.659  -2.801  1.00  0.00           H  
HETATM   55  H10 UNL     1       3.405   3.646  -1.781  1.00  0.00           H  
HETATM   56  H11 UNL     1      -1.916   0.720  -3.236  1.00  0.00           H  
HETATM   57  H12 UNL     1      -0.196   0.770  -3.722  1.00  0.00           H  
HETATM   58  H13 UNL     1      -0.887   2.262  -3.117  1.00  0.00           H  
HETATM   59  H14 UNL     1      -1.233  -0.901  -0.387  1.00  0.00           H  
HETATM   60  H15 UNL     1      -0.573  -1.427  -1.987  1.00  0.00           H  
HETATM   61  H16 UNL     1      -2.170  -0.642  -1.970  1.00  0.00           H  
HETATM   62  H17 UNL     1      -0.193   2.372  -0.277  1.00  0.00           H  
HETATM   63  H18 UNL     1      -0.683   0.867   0.482  1.00  0.00           H  
HETATM   64  H19 UNL     1      -3.089   2.497  -2.245  1.00  0.00           H  
HETATM   65  H20 UNL     1      -3.475   3.520  -0.873  1.00  0.00           H  
HETATM   66  H21 UNL     1      -1.845   3.649  -1.503  1.00  0.00           H  
HETATM   67  H22 UNL     1      -2.094   2.501   1.564  1.00  0.00           H  
HETATM   68  H23 UNL     1      -3.742   2.633   0.949  1.00  0.00           H  
HETATM   69  H24 UNL     1      -3.634   0.964   2.538  1.00  0.00           H  
HETATM   70  H25 UNL     1      -2.179   0.167   1.799  1.00  0.00           H  
HETATM   71  H26 UNL     1      -3.695  -0.458  -0.164  1.00  0.00           H  
HETATM   72  H27 UNL     1      -3.448  -0.765   3.448  1.00  0.00           H  
HETATM   73  H28 UNL     1      -3.780  -2.818   4.654  1.00  0.00           H  
HETATM   74  H29 UNL     1      -4.773  -4.769   3.585  1.00  0.00           H  
HETATM   75  H30 UNL     1      -5.448  -4.643   1.248  1.00  0.00           H  
HETATM   76  H31 UNL     1      -5.136  -2.531  -0.079  1.00  0.00           H  
HETATM   77  H32 UNL     1      -5.132   1.000  -1.339  1.00  0.00           H  
HETATM   78  H33 UNL     1      -7.296   2.091  -1.515  1.00  0.00           H  
HETATM   79  H34 UNL     1      -8.834   2.239   0.416  1.00  0.00           H  
HETATM   80  H35 UNL     1      -8.192   1.253   2.543  1.00  0.00           H  
HETATM   81  H36 UNL     1      -5.991   0.105   2.781  1.00  0.00           H  
HETATM   82  H37 UNL     1       3.075  -1.311  -2.004  1.00  0.00           H  
HETATM   83  H38 UNL     1       1.624  -2.040  -0.287  1.00  0.00           H  
HETATM   84  H39 UNL     1       1.008  -2.201   2.080  1.00  0.00           H  
HETATM   85  H40 UNL     1       2.288  -0.906   3.785  1.00  0.00           H  
HETATM   86  H41 UNL     1       4.737   0.690   0.688  1.00  0.00           H  
CONECT    1    2   46   47   48
CONECT    2    3
CONECT    3    4    4    5
CONECT    5    6    6   36
CONECT    6    7    8
CONECT    7   49   50   51
CONECT    8    9   52
CONECT    9   10   11   11
CONECT   10   53   54   55
CONECT   11   12   36
CONECT   12   13   13   14
CONECT   14   15
CONECT   15   16   17   18
CONECT   16   56   57   58
CONECT   17   59   60   61
CONECT   18   19   62   63
CONECT   19   20   21
CONECT   20   64   65   66
CONECT   21   22   67   68
CONECT   22   23   69   70
CONECT   23   24   30   71
CONECT   24   25   25   29
CONECT   25   26   72
CONECT   26   27   27   73
CONECT   27   28   74
CONECT   28   29   29   75
CONECT   29   76
CONECT   30   31   31   35
CONECT   31   32   77
CONECT   32   33   33   78
CONECT   33   34   79
CONECT   34   35   35   80
CONECT   35   81
CONECT   36   37   82
CONECT   37   38   38   45
CONECT   38   39   83
CONECT   39   40   40   84
CONECT   40   41   85
CONECT   41   42   45   45
CONECT   42   43   43   44
CONECT   45   86
END

HMDB0014669
     RDKit          3D
Lercanidipine
 86 89  0  0  0  0  0  0  0  0999 V2000
    7.1708   -3.9152   -0.6019 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8117   -2.5889   -0.9992 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5133   -2.1883   -1.0427 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6056   -3.0201   -0.7212 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0795   -0.8335   -1.4422 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0256    0.0305   -1.7738 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4743   -0.3077   -1.7575 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6094    1.3217   -2.1629 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.2325    1.6887   -2.2035 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8799    3.1038   -2.6205 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3239    0.8146   -1.8752 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9141    1.2589   -1.9385 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5657    2.3981   -2.2646 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8932    0.3560   -1.6173 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4907    0.6958   -1.6288 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9434    1.1870   -2.9613 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1739   -0.6904   -1.4640 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8886    1.4905   -0.4534 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2365    1.8782   -0.3829 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6227    2.8788   -1.2989 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8472    1.9934    0.8848 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1189    0.6760    1.5953 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0713   -0.1964    0.8428 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2643   -1.4624    1.5826 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8985   -1.5707    2.8922 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0823   -2.7409    3.5886 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6349   -3.8478    3.0171 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0166   -3.7557    1.6723 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8313   -2.5826    0.9776 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4154    0.4731    0.7410 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7748    1.0247   -0.4583 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9953    1.6545   -0.5724 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8632    1.7323    0.5182 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4945    1.1741    1.7216 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2637    0.5427    1.8278 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6398   -0.5397   -1.4213 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2212   -0.6635    0.0318 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1904   -1.4603    0.4487 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8377   -1.5614    1.7886 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5395   -0.8461    2.7251 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5943   -0.0268    2.3300 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2873    0.6957    3.3192 N   0  0  0  0  0  4  0  0  0  0  0  0
    5.2261    1.4406    2.9823 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9675    0.6059    4.6408 O   0  0  0  0  0  1  0  0  0  0  0  0
    3.9084    0.0435    0.9914 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3492   -4.5369   -1.4797 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1093   -3.8181   -0.0158 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3777   -4.3152    0.0853 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6936   -1.0964   -2.4806 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0467    0.6063   -2.0584 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8605   -0.5817   -0.7668 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3250    2.0525   -2.4387 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3212    3.1375   -3.5490 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8317    3.6591   -2.8005 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4047    3.6464   -1.7812 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9156    0.7201   -3.2360 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1965    0.7696   -3.7221 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8874    2.2619   -3.1169 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2334   -0.9008   -0.3867 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5732   -1.4271   -1.9868 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1696   -0.6422   -1.9701 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1929    2.3721   -0.2774 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6834    0.8668    0.4823 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0888    2.4966   -2.2452 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4749    3.5197   -0.8730 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8452    3.6487   -1.5030 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0944    2.5005    1.5636 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7418    2.6331    0.9488 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6343    0.9639    2.5383 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1794    0.1670    1.7990 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6955   -0.4583   -0.1636 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4484   -0.7651    3.4483 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7802   -2.8177    4.6540 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7729   -4.7687    3.5847 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4479   -4.6427    1.2481 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1356   -2.5306   -0.0789 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1315    0.9998   -1.3389 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2964    2.0913   -1.5148 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8340    2.2385    0.4157 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1924    1.2527    2.5433 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9910    0.1050    2.7807 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0751   -1.3113   -2.0042 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6244   -2.0405   -0.2868 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0084   -2.2008    2.0798 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2877   -0.9057    3.7846 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7371    0.6895    0.6884 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  3  5  1  0
  5  6  2  0
  6  7  1  0
  6  8  1  0
  8  9  1  0
  9 10  1  0
  9 11  2  0
 11 12  1  0
 12 13  2  0
 12 14  1  0
 14 15  1  0
 15 16  1  0
 15 17  1  0
 15 18  1  0
 18 19  1  0
 19 20  1  0
 19 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  2  0
 27 28  1  0
 28 29  2  0
 23 30  1  0
 30 31  2  0
 31 32  1  0
 32 33  2  0
 33 34  1  0
 34 35  2  0
 11 36  1  0
 36 37  1  0
 37 38  2  0
 38 39  1  0
 39 40  2  0
 40 41  1  0
 41 42  1  0
 42 43  2  0
 42 44  1  0
 41 45  2  0
 36  5  1  0
 45 37  1  0
 29 24  1  0
 35 30  1  0
  1 46  1  0
  1 47  1  0
  1 48  1  0
  7 49  1  0
  7 50  1  0
  7 51  1  0
  8 52  1  0
 10 53  1  0
 10 54  1  0
 10 55  1  0
 16 56  1  0
 16 57  1  0
 16 58  1  0
 17 59  1  0
 17 60  1  0
 17 61  1  0
 18 62  1  0
 18 63  1  0
 20 64  1  0
 20 65  1  0
 20 66  1  0
 21 67  1  0
 21 68  1  0
 22 69  1  0
 22 70  1  0
 23 71  1  0
 25 72  1  0
 26 73  1  0
 27 74  1  0
 28 75  1  0
 29 76  1  0
 31 77  1  0
 32 78  1  0
 33 79  1  0
 34 80  1  0
 35 81  1  0
 36 82  1  0
 38 83  1  0
 39 84  1  0
 40 85  1  0
 45 86  1  0
M  CHG  2  42   1  44  -1
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
Lercanil	Kegg
Zanidip	HMDB
Biohorm brand OF lercanidipine hydrochloride	HMDB
Lercadip	HMDB
Lerdip	HMDB
Lercanidipine hydrochloride	HMDB
Methyl-1,1-dimethyl-2-(N-(3,3-diphenylpropyl)-N-methylamino)ethyl-2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate	HMDB

Chemical Formula

C₃₆H₄₁N₃O₆

Average Molecular Weight

611.7272

Monoisotopic Molecular Weight

611.299536059

IUPAC Name

3-{1-[(3,3-diphenylpropyl)(methyl)amino]-2-methylpropan-2-yl} 5-methyl 2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate

Traditional Name

lercanidipine

CAS Registry Number

100427-26-7

SMILES

COC(=O)C1=C(C)NC(C)=C(C1C1=CC(=CC=C1)[N+]([O-])=O)C(=O)OC(C)(C)CN(C)CCC(C1=CC=CC=C1)C1=CC=CC=C1

InChI Identifier

InChI=1S/C36H41N3O6/c1-24-31(34(40)44-6)33(28-18-13-19-29(22-28)39(42)43)32(25(2)37-24)35(41)45-36(3,4)23-38(5)21-20-30(26-14-9-7-10-15-26)27-16-11-8-12-17-27/h7-19,22,30,33,37H,20-21,23H2,1-6H3

InChI Key

ZDXUKAKRHYTAKV-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as quinazolines. Quinazolines are compounds containing a quinazoline moiety, which is made up of two fused six-member aromatic rings, a benzene ring and a pyrimidine ring.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Diazanaphthalenes

Sub Class

Benzodiazines

Direct Parent

Quinazolines

Alternative Parents

Substituents

Quinazoline
Secondary aliphatic/aromatic amine
Toluene
Aryl chloride
Aryl halide
Monocyclic benzene moiety
Benzenoid
Organosulfonic acid amide
Organic sulfonic acid or derivatives
Vinylogous amide
Aminosulfonyl compound
Tertiary carboxylic acid amide
Sulfonyl
Organosulfonic acid or derivatives
Amino acid or derivatives
Carboxamide group
Lactam
Carboxylic acid derivative
Secondary amine
Azacycle
Organic oxide
Organosulfur compound
Organooxygen compound
Organonitrogen compound
Organochloride
Organohalogen compound
Amine
Organopnictogen compound
Organic oxygen compound
Organic nitrogen compound
Hydrocarbon derivative
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

sulfonamide (CHEBI:64354 )
organochlorine compound (CHEBI:64354 )
quinazolines (CHEBI:64354 )

Ontology

Not Available

Urine (PMID: 21059682)

Non-excretory biofluid

Biofluid or Excreta

Blood (PMID: 21059682)

Cellular substructure

Membrane (HMDB: HMDB0014669)

Process

Not Available

Role

Not Available

Physical Properties

State

Solid

Experimental Molecular Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	0.00016 g/L	Not Available
LogP	6.4	Not Available

Experimental Chromatographic Properties

Experimental Collision Cross Sections

Adduct Type	Data Source	CCS Value (Å²)	Reference
[M+H]+	CBM	249.8	30932474

Predicted Molecular Properties

Property	Value	Source
Water Solubility	0.00016 g/L	ALOGPS
logP	6.42	ALOGPS
logP	6.41	ChemAxon
logS	-6.6	ALOGPS
pKa (Strongest Basic)	9.36	ChemAxon
Physiological Charge	1	ChemAxon
Hydrogen Acceptor Count	6	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	113.69 Å²	ChemAxon
Rotatable Bond Count	14	ChemAxon
Refractivity	177.85 m³·mol⁻¹	ChemAxon
Polarizability	65.78 Å³	ChemAxon
Number of Rings	4	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DarkChem	[M+H]+	240.553	31661259
DarkChem	[M-H]-	230.556	31661259
DeepCCS	[M+H]+	215.503	30932474
DeepCCS	[M-H]-	213.566	30932474
DeepCCS	[M-2H]-	246.805	30932474
DeepCCS	[M+Na]+	221.244	30932474
AllCCS	[M+H]+	247.7	32859911
AllCCS	[M+H-H2O]+	246.4	32859911
AllCCS	[M+NH4]+	248.9	32859911
AllCCS	[M+Na]+	249.2	32859911
AllCCS	[M-H]-	240.4	32859911
AllCCS	[M+Na-2H]-	242.6	32859911
AllCCS	[M+HCOO]-	245.1	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Lercanidipine	COC(=O)C1=C(C)NC(C)=C(C1C1=CC(=CC=C1)[N+]([O-])=O)C(=O)OC(C)(C)CN(C)CCC(C1=CC=CC=C1)C1=CC=CC=C1	5680.5	Standard polar	33892256
Lercanidipine	COC(=O)C1=C(C)NC(C)=C(C1C1=CC(=CC=C1)[N+]([O-])=O)C(=O)OC(C)(C)CN(C)CCC(C1=CC=CC=C1)C1=CC=CC=C1	3800.8	Standard non polar	33892256
Lercanidipine	COC(=O)C1=C(C)NC(C)=C(C1C1=CC(=CC=C1)[N+]([O-])=O)C(=O)OC(C)(C)CN(C)CCC(C1=CC=CC=C1)C1=CC=CC=C1	4408.2	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Lercanidipine,1TMS,isomer #1	COC(=O)C1=C(C)N([Si](C)(C)C)C(C)=C(C(=O)OC(C)(C)CN(C)CCC(C2=CC=CC=C2)C2=CC=CC=C2)C1C1=CC=CC([N+](=O)[O-])=C1	4076.3	Semi standard non polar	33892256
Lercanidipine,1TMS,isomer #1	COC(=O)C1=C(C)N([Si](C)(C)C)C(C)=C(C(=O)OC(C)(C)CN(C)CCC(C2=CC=CC=C2)C2=CC=CC=C2)C1C1=CC=CC([N+](=O)[O-])=C1	3087.9	Standard non polar	33892256
Lercanidipine,1TMS,isomer #1	COC(=O)C1=C(C)N([Si](C)(C)C)C(C)=C(C(=O)OC(C)(C)CN(C)CCC(C2=CC=CC=C2)C2=CC=CC=C2)C1C1=CC=CC([N+](=O)[O-])=C1	5485.5	Standard polar	33892256
Lercanidipine,1TBDMS,isomer #1	COC(=O)C1=C(C)N([Si](C)(C)C(C)(C)C)C(C)=C(C(=O)OC(C)(C)CN(C)CCC(C2=CC=CC=C2)C2=CC=CC=C2)C1C1=CC=CC([N+](=O)[O-])=C1	4339.1	Semi standard non polar	33892256
Lercanidipine,1TBDMS,isomer #1	COC(=O)C1=C(C)N([Si](C)(C)C(C)(C)C)C(C)=C(C(=O)OC(C)(C)CN(C)CCC(C2=CC=CC=C2)C2=CC=CC=C2)C1C1=CC=CC([N+](=O)[O-])=C1	3362.0	Standard non polar	33892256
Lercanidipine,1TBDMS,isomer #1	COC(=O)C1=C(C)N([Si](C)(C)C(C)(C)C)C(C)=C(C(=O)OC(C)(C)CN(C)CCC(C2=CC=CC=C2)C2=CC=CC=C2)C1C1=CC=CC([N+](=O)[O-])=C1	5415.2	Standard polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - Lercanidipine GC-MS (Non-derivatized) - 70eV, Positive	splash10-000i-2191010000-9a91ea6a126944a1a4fb	2017-09-01	Wishart Lab	View Spectrum

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Lercanidipine 10V, Positive-QTOF	splash10-03di-0000009000-9d9d3cd84299b9a1b718	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Lercanidipine 20V, Positive-QTOF	splash10-00di-0000019000-b7c19cb600de37512b6b	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Lercanidipine 40V, Positive-QTOF	splash10-0006-5094013000-61550404c96e9879a052	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Lercanidipine 10V, Negative-QTOF	splash10-03di-0000009000-c5578a9d7353dd125399	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Lercanidipine 20V, Negative-QTOF	splash10-03di-0000009000-93862893f933ac09e4de	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Lercanidipine 40V, Negative-QTOF	splash10-006x-4092013000-f3bb297f4ce55e9fbe12	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Lercanidipine 10V, Negative-QTOF	splash10-03di-0000119000-0687db4621b20c64d0bc	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Lercanidipine 20V, Negative-QTOF	splash10-0329-5897346000-a2e4782ffaec352368fc	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Lercanidipine 40V, Negative-QTOF	splash10-0002-9500010000-35785b7411b57538ca96	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Lercanidipine 10V, Positive-QTOF	splash10-01q9-0937146000-3dbff6a5bec63ea95406	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Lercanidipine 20V, Positive-QTOF	splash10-000t-0942011000-5b5db8b5b9de4bd20d10	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Lercanidipine 40V, Positive-QTOF	splash10-014i-1920000000-573f0fda3422bc5dde78	2021-09-23	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Membrane

Biospecimen Locations

Blood
Urine

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Biospecimen	Status	Value	Age	Sex	Condition	Reference	Details
Blood	Expected but not Quantified	Not Quantified	Not Available	Not Available	Taking drug identified by DrugBank entry DB00528	21059682	details
Urine	Expected but not Quantified	Not Quantified	Not Available	Not Available	Taking drug identified by DrugBank entry DB00528	21059682	details

Abnormal Concentrations

Not Available

Associated Disorders and Diseases

Disease References

None

Associated OMIM IDs

None

External Links

DrugBank ID

DB00528

Phenol Explorer Compound ID

Not Available

FooDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

59276

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Lercanidipine

METLIN ID

Not Available

PubChem Compound

65866

PDB ID

Not Available

ChEBI ID

518487

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

Not Available

References

Synthesis Reference

Not Available

Material Safety Data Sheet (MSDS)

Not Available

General References

Agrawal R, Marx A, Haller H: Efficacy and safety of lercanidipine versus hydrochlorothiazide as add-on to enalapril in diabetic populations with uncontrolled hypertension. J Hypertens. 2006 Jan;24(1):185-92. [PubMed:16331117 ]
Martinez ML, Lopes LF, Coelho EB, Nobre F, Rocha JB, Gerlach RF, Tanus-Santos JE: Lercanidipine reduces matrix metalloproteinase-9 activity in patients with hypertension. J Cardiovasc Pharmacol. 2006 Jan;47(1):117-22. [PubMed:16424795 ]
Lin TH, Voon WC, Yen HW, Huang CH, Su HM, Lai WT, Sheu SH: Lercanidipine and losartan effects on blood pressure and fibrinolytic parameters. Kaohsiung J Med Sci. 2006 Apr;22(4):177-83. [PubMed:16679299 ]

Enzymes

Enzyme Details

1. Cytochrome P450 3A4

General function:: Involved in monooxygenase activity
Specific function:: Cytochromes P450 are a group of heme-thiolate monooxygenases. In liver microsomes, this enzyme is involved in an NADPH-dependent electron transport pathway. It performs a variety of oxidation reactions (e.g. caffeine 8-oxidation, omeprazole sulphoxidation, midazolam 1'-hydroxylation and midazolam 4-hydroxylation) of structurally unrelated compounds, including steroids, fatty acids, and xenobiotics. Acts as a 1,8-cineole 2-exo-monooxygenase. The enzyme also hydroxylates etoposide.
Gene Name:: CYP3A4
Uniprot ID:: P08684
Molecular weight:: 57255.585

References

Preissner S, Kroll K, Dunkel M, Senger C, Goldsobel G, Kuzman D, Guenther S, Winnenburg R, Schroeder M, Preissner R: SuperCYP: a comprehensive database on Cytochrome P450 enzymes including a tool for analysis of CYP-drug interactions. Nucleic Acids Res. 2010 Jan;38(Database issue):D237-43. doi: 10.1093/nar/gkp970. Epub 2009 Nov 24. [PubMed:19934256 ]

Enzyme Details

2. Cytochrome P450 2D6

General function:: Involved in monooxygenase activity
Specific function:: Responsible for the metabolism of many drugs and environmental chemicals that it oxidizes. It is involved in the metabolism of drugs such as antiarrhythmics, adrenoceptor antagonists, and tricyclic antidepressants.
Gene Name:: CYP2D6
Uniprot ID:: P10635
Molecular weight:: 55768.94

References

Preissner S, Kroll K, Dunkel M, Senger C, Goldsobel G, Kuzman D, Guenther S, Winnenburg R, Schroeder M, Preissner R: SuperCYP: a comprehensive database on Cytochrome P450 enzymes including a tool for analysis of CYP-drug interactions. Nucleic Acids Res. 2010 Jan;38(Database issue):D237-43. doi: 10.1093/nar/gkp970. Epub 2009 Nov 24. [PubMed:19934256 ]

Enzyme Details

3. Cytochrome P450 3A5

General function:: Involved in monooxygenase activity
Specific function:: Cytochromes P450 are a group of heme-thiolate monooxygenases. In liver microsomes, this enzyme is involved in an NADPH-dependent electron transport pathway. It oxidizes a variety of structurally unrelated compounds, including steroids, fatty acids, and xenobiotics.
Gene Name:: CYP3A5
Uniprot ID:: P20815
Molecular weight:: 57108.065

Enzyme Details

4. Cytochrome P450 3A7

General function:: Involved in monooxygenase activity
Specific function:: Cytochromes P450 are a group of heme-thiolate monooxygenases. In liver microsomes, this enzyme is involved in an NADPH-dependent electron transport pathway. It oxidizes a variety of structurally unrelated compounds, including steroids, fatty acids, and xenobiotics.
Gene Name:: CYP3A7
Uniprot ID:: P24462
Molecular weight:: 57525.03

Enzyme Details

5. Voltage-dependent calcium channel gamma-1 subunit

General function:: Involved in voltage-gated calcium channel activity
Specific function:: This protein is a subunit of the dihydropyridine (DHP) sensitive calcium channel. Plays a role in excitation-contraction coupling. The skeletal muscle DHP-sensitive Ca(2+) channel may function only as a multiple subunit complex
Gene Name:: CACNG1
Uniprot ID:: Q06432
Molecular weight:: 25028.1

References

Overington JP, Al-Lazikani B, Hopkins AL: How many drug targets are there? Nat Rev Drug Discov. 2006 Dec;5(12):993-6. [PubMed:17139284 ]
Imming P, Sinning C, Meyer A: Drugs, their targets and the nature and number of drug targets. Nat Rev Drug Discov. 2006 Oct;5(10):821-34. [PubMed:17016423 ]
Burnier M, Pruijm M, Wuerzner G: Treatment of essential hypertension with calcium channel blockers: what is the place of lercanidipine? Expert Opin Drug Metab Toxicol. 2009 Aug;5(8):981-7. doi: 10.1517/17425250903085135. [PubMed:19619074 ]

Showing metabocard for Lercanidipine (HMDB0014669)

MOL for HMDB0014669 (Lercanidipine)

3D MOL for HMDB0014669 (Lercanidipine)

3D SDF for HMDB0014669 (Lercanidipine)

3D-SDF for HMDB0014669 (Lercanidipine)

PDB for HMDB0014669 (Lercanidipine)

3D PDB for HMDB0014669 (Lercanidipine)

SMILES for HMDB0014669 (Lercanidipine)

INCHI for HMDB0014669 (Lercanidipine)

Structure for HMDB0014669 (Lercanidipine)

3D Structure for HMDB0014669 (Lercanidipine)

Experimental Collision Cross Sections

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra

Enzymes

References

References

References