Jump To Section:

Identification Taxonomy Ontology Physical properties Spectra Biological properties Concentrations Links References XML

Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-09-11 09:18:41 UTC

Update Date

2021-09-26 23:03:54 UTC

HMDB ID

HMDB0251728

Secondary Accession Numbers

None

Metabolite Identification

Common Name

Elacridar

Description

Elacridar belongs to the class of organic compounds known as acridones. These are acridines containing a ketone group attached to the C9 carbon atom of the acridine moiety. Elacridar is a drug which is used for the treatment of solid tumors. Based on a literature review a significant number of articles have been published on Elacridar. This compound has been identified in human blood as reported by (PMID: 31557052 ). Elacridar is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically Elacridar is part of the human exposome. The exposome can be defined as the collection of all the exposures of an individual in a lifetime and how those exposures relate to health. An individual's exposure begins before birth and includes insults from environmental and occupational sources.

Structure

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


  Mrv0541 02231218002D          

 42 47  0  0  1  0            999 V2000
    8.7965    5.0171    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3614    5.8309    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4068   -2.9096    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8491   -6.2379    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5723   -2.5054    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.6630    2.0562    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010   -2.4889    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.8491   -3.7631    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.9155    2.4799    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4003    2.4972    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9155    3.3393    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3804    3.3562    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6630    3.7632    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6725    1.2313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9629    0.8105    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0917    3.7742    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6566    4.5881    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0854    4.5991    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3677    5.0060    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9724   -0.0144    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2628   -0.4350    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6916   -0.4185    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9915   -1.6641    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2724   -1.2599    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7011   -1.2433    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5636   -4.1755    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5636   -5.0005    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3009   -3.7346    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1347   -4.1755    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1347   -5.0005    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8491   -5.4129    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2914   -2.9096    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5142    4.6101    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6439    6.2379    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3009   -5.4415    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0484   -4.1584    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3973   -3.7346    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3973   -5.4415    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0484   -5.0177    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6499   -4.1584    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6499   -5.0177    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6972   -2.4889    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 18  1  0  0  0  0
  1 33  1  0  0  0  0
  2 19  1  0  0  0  0
  2 34  1  0  0  0  0
  3 37  1  0  0  0  0
  3 42  1  0  0  0  0
  4 31  2  0  0  0  0
  5 32  2  0  0  0  0
  6  9  1  0  0  0  0
  6 10  1  0  0  0  0
  6 14  1  0  0  0  0
  7 23  1  0  0  0  0
  7 32  1  0  0  0  0
  8 26  1  0  0  0  0
  8 29  1  0  0  0  0
  9 11  1  0  0  0  0
 10 12  1  0  0  0  0
 11 13  1  0  0  0  0
 12 13  1  0  0  0  0
 12 16  2  0  0  0  0
 13 17  2  0  0  0  0
 14 15  1  0  0  0  0
 15 20  1  0  0  0  0
 16 18  1  0  0  0  0
 17 19  1  0  0  0  0
 18 19  2  0  0  0  0
 20 21  2  0  0  0  0
 20 22  1  0  0  0  0
 21 24  1  0  0  0  0
 22 25  2  0  0  0  0
 23 24  2  0  0  0  0
 23 25  1  0  0  0  0
 26 27  2  0  0  0  0
 26 28  1  0  0  0  0
 27 31  1  0  0  0  0
 27 35  1  0  0  0  0
 28 32  1  0  0  0  0
 28 36  2  0  0  0  0
 29 30  2  0  0  0  0
 29 37  1  0  0  0  0
 30 31  1  0  0  0  0
 30 38  1  0  0  0  0
 35 39  2  0  0  0  0
 36 39  1  0  0  0  0
 37 40  2  0  0  0  0
 38 41  2  0  0  0  0
 40 41  1  0  0  0  0
M  END

HMDB0251728
     RDKit          3D
Elacridar
 75 80  0  0  0  0  0  0  0  0999 V2000
   -8.3217   -2.0890    2.8370 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3359   -0.7339    2.3753 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4513   -0.3733    1.3299 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5932   -1.2727    0.7720 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7325   -0.8747   -0.2555 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7875    0.4197   -0.6686 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6793    1.3286   -0.0814 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5278    0.9595    0.9269 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4129    1.8258    1.5296 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4902    3.1800    1.1143 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9234    0.9664   -1.7479 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7938    0.0581   -1.9955 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1322    0.5591   -3.1640 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8719   -0.1698   -3.5376 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8286   -0.1068   -2.4910 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0598    0.9551   -2.4330 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0494    1.0484   -1.4535 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1820    0.0708   -0.4926 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1015    0.1056    0.5752 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.2091   -0.7500    0.7658 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4825   -1.6245   -0.0597 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0149   -0.5620    1.9886 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3774   -0.7692    3.2256 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0979   -0.6343    4.3863 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4323   -0.2979    4.3196 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0553   -0.0952    3.1118 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3911    0.2246    3.0197 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0958    0.3583    4.0489 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.9556    0.3983    1.7841 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3130    0.7118    1.6572 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8838    0.8797    0.4211 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0866    0.7329   -0.7155 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7536    0.4250   -0.6537 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9322    0.2711   -1.7462 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3941    0.4228   -3.0608 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2009    0.2581    0.6217 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8969   -0.0537    0.6993 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.3397   -0.2269    1.9113 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2835   -0.9993   -0.5603 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6942   -1.0869   -1.5300 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3312   -1.2906   -2.1940 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7717   -1.8154   -0.8663 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1196   -2.2795    3.5715 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4819   -2.7485    1.9581 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3057   -2.2663    3.2834 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5769   -2.2920    1.1140 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7035    2.3496   -0.4354 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1566    3.2140    0.2396 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9132    3.7659    1.9768 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4868    3.5651    0.9101 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4827    1.9411   -1.4671 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4567    1.0955   -2.7072 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7975    0.5334   -4.0453 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8333    1.6306   -3.0330 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0987   -1.1881   -3.8665 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4724    0.3588   -4.4377 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0390    1.7316   -3.1937 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7047    1.8873   -1.4505 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8981    0.8753    1.2938 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3265   -1.0306    3.1979 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6170   -0.7878    5.3659 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0163   -0.1934    5.2244 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8627    0.7942    2.5930 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.9374    1.1187    0.3655 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5935    0.8737   -1.6537 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5016   -0.5792   -3.5655 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6444    1.0032   -3.6820 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3556    0.9568   -3.1562 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3252   -0.1595   -0.1795 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3838   -1.7895    0.2013 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3612   -1.9393   -1.5231 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2078   -1.2339   -2.8755 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5188   -1.9096   -2.5852 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1505   -2.8479   -0.9973 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9132   -1.9062   -0.1547 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
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  1  0
  6 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  1  0
 20 21  2  0
 20 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  1  0
 27 28  2  0
 27 29  1  0
 29 30  2  0
 30 31  1  0
 31 32  2  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 33 36  2  0
 36 37  1  0
 37 38  1  0
 18 39  1  0
 39 40  2  0
 12 41  1  0
 41 42  1  0
  8  3  1  0
 40 15  1  0
 42  5  1  0
 38 22  1  0
 38 26  2  0
 36 29  1  0
  1 43  1  0
  1 44  1  0
  1 45  1  0
  4 46  1  0
  7 47  1  0
 10 48  1  0
 10 49  1  0
 10 50  1  0
 11 51  1  0
 11 52  1  0
 13 53  1  0
 13 54  1  0
 14 55  1  0
 14 56  1  0
 16 57  1  0
 17 58  1  0
 19 59  1  0
 23 60  1  0
 24 61  1  0
 25 62  1  0
 30 63  1  0
 31 64  1  0
 32 65  1  0
 35 66  1  0
 35 67  1  0
 35 68  1  0
 37 69  1  0
 39 70  1  0
 40 71  1  0
 41 72  1  0
 41 73  1  0
 42 74  1  0
 42 75  1  0
M  END


  Mrv0541 02231218002D          

 42 47  0  0  1  0            999 V2000
    8.7965    5.0171    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3614    5.8309    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4068   -2.9096    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8491   -6.2379    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5723   -2.5054    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.6630    2.0562    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010   -2.4889    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.8491   -3.7631    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.9155    2.4799    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4003    2.4972    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9155    3.3393    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3804    3.3562    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6630    3.7632    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6725    1.2313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9629    0.8105    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0917    3.7742    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6566    4.5881    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0854    4.5991    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3677    5.0060    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9724   -0.0144    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2628   -0.4350    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6916   -0.4185    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9915   -1.6641    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2724   -1.2599    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7011   -1.2433    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5636   -4.1755    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5636   -5.0005    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3009   -3.7346    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1347   -4.1755    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1347   -5.0005    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8491   -5.4129    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2914   -2.9096    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5142    4.6101    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6439    6.2379    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3009   -5.4415    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0484   -4.1584    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3973   -3.7346    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3973   -5.4415    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0484   -5.0177    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6499   -4.1584    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6499   -5.0177    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6972   -2.4889    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 18  1  0  0  0  0
  1 33  1  0  0  0  0
  2 19  1  0  0  0  0
  2 34  1  0  0  0  0
  3 37  1  0  0  0  0
  3 42  1  0  0  0  0
  4 31  2  0  0  0  0
  5 32  2  0  0  0  0
  6  9  1  0  0  0  0
  6 10  1  0  0  0  0
  6 14  1  0  0  0  0
  7 23  1  0  0  0  0
  7 32  1  0  0  0  0
  8 26  1  0  0  0  0
  8 29  1  0  0  0  0
  9 11  1  0  0  0  0
 10 12  1  0  0  0  0
 11 13  1  0  0  0  0
 12 13  1  0  0  0  0
 12 16  2  0  0  0  0
 13 17  2  0  0  0  0
 14 15  1  0  0  0  0
 15 20  1  0  0  0  0
 16 18  1  0  0  0  0
 17 19  1  0  0  0  0
 18 19  2  0  0  0  0
 20 21  2  0  0  0  0
 20 22  1  0  0  0  0
 21 24  1  0  0  0  0
 22 25  2  0  0  0  0
 23 24  2  0  0  0  0
 23 25  1  0  0  0  0
 26 27  2  0  0  0  0
 26 28  1  0  0  0  0
 27 31  1  0  0  0  0
 27 35  1  0  0  0  0
 28 32  1  0  0  0  0
 28 36  2  0  0  0  0
 29 30  2  0  0  0  0
 29 37  1  0  0  0  0
 30 31  1  0  0  0  0
 30 38  1  0  0  0  0
 35 39  2  0  0  0  0
 36 39  1  0  0  0  0
 37 40  2  0  0  0  0
 38 41  2  0  0  0  0
 40 41  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0251728

> <DATABASE_NAME>
hmdb

> <SMILES>
COC1=CC=CC2=C1NC1=C(C=CC=C1C(=O)NC1=CC=C(CCN3CCC4=CC(OC)=C(OC)C=C4C3)C=C1)C2=O

> <INCHI_IDENTIFIER>
InChI=1S/C34H33N3O5/c1-40-28-9-5-7-26-32(28)36-31-25(33(26)38)6-4-8-27(31)34(39)35-24-12-10-21(11-13-24)14-16-37-17-15-22-18-29(41-2)30(42-3)19-23(22)20-37/h4-13,18-19H,14-17,20H2,1-3H3,(H,35,39)(H,36,38)

> <INCHI_KEY>
OSFCMRGOZNQUSW-UHFFFAOYSA-N

> <FORMULA>
C34H33N3O5

> <MOLECULAR_WEIGHT>
563.6429

> <EXACT_MASS>
563.242021181

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_AVERAGE_POLARIZABILITY>
63.42547421929763

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
N-{4-[2-(6,7-dimethoxy-1,2,3,4-tetrahydroisoquinolin-2-yl)ethyl]phenyl}-5-methoxy-9-oxo-9,10-dihydroacridine-4-carboxamide

> <ALOGPS_LOGP>
5.46

> <JCHEM_LOGP>
6.812569417000001

> <ALOGPS_LOGS>
-5.30

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
14.755908021958938

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.0583389156499

> <JCHEM_PKA_STRONGEST_BASIC>
8.351644230536749

> <JCHEM_POLAR_SURFACE_AREA>
89.13000000000001

> <JCHEM_REFRACTIVITY>
165.2046999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.81e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
N-{4-[2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)ethyl]phenyl}-5-methoxy-9-oxo-10H-acridine-4-carboxamide

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0251728
     RDKit          3D
Elacridar
 75 80  0  0  0  0  0  0  0  0999 V2000
   -8.3217   -2.0890    2.8370 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3359   -0.7339    2.3753 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4513   -0.3733    1.3299 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5932   -1.2727    0.7720 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7325   -0.8747   -0.2555 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7875    0.4197   -0.6686 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6793    1.3286   -0.0814 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5278    0.9595    0.9269 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4129    1.8258    1.5296 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4902    3.1800    1.1143 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9234    0.9664   -1.7479 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7938    0.0581   -1.9955 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1322    0.5591   -3.1640 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8719   -0.1698   -3.5376 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8286   -0.1068   -2.4910 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0598    0.9551   -2.4330 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0494    1.0484   -1.4535 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1820    0.0708   -0.4926 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1015    0.1056    0.5752 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.2091   -0.7500    0.7658 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4825   -1.6245   -0.0597 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0149   -0.5620    1.9886 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3774   -0.7692    3.2256 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0979   -0.6343    4.3863 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4323   -0.2979    4.3196 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0553   -0.0952    3.1118 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3911    0.2246    3.0197 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0958    0.3583    4.0489 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.9556    0.3983    1.7841 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3130    0.7118    1.6572 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8838    0.8797    0.4211 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0866    0.7329   -0.7155 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7536    0.4250   -0.6537 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9322    0.2711   -1.7462 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3941    0.4228   -3.0608 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2009    0.2581    0.6217 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8969   -0.0537    0.6993 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.3397   -0.2269    1.9113 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2835   -0.9993   -0.5603 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6942   -1.0869   -1.5300 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3312   -1.2906   -2.1940 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7717   -1.8154   -0.8663 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1196   -2.2795    3.5715 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4819   -2.7485    1.9581 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3057   -2.2663    3.2834 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5769   -2.2920    1.1140 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7035    2.3496   -0.4354 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1566    3.2140    0.2396 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9132    3.7659    1.9768 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4868    3.5651    0.9101 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4827    1.9411   -1.4671 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4567    1.0955   -2.7072 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7975    0.5334   -4.0453 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8333    1.6306   -3.0330 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0987   -1.1881   -3.8665 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4724    0.3588   -4.4377 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0390    1.7316   -3.1937 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7047    1.8873   -1.4505 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8981    0.8753    1.2938 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3265   -1.0306    3.1979 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6170   -0.7878    5.3659 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0163   -0.1934    5.2244 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8627    0.7942    2.5930 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.9374    1.1187    0.3655 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5935    0.8737   -1.6537 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5016   -0.5792   -3.5655 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6444    1.0032   -3.6820 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3556    0.9568   -3.1562 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3252   -0.1595   -0.1795 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3838   -1.7895    0.2013 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3612   -1.9393   -1.5231 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2078   -1.2339   -2.8755 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5188   -1.9096   -2.5852 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1505   -2.8479   -0.9973 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9132   -1.9062   -0.1547 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
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  1  0
  6 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  1  0
 20 21  2  0
 20 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  1  0
 27 28  2  0
 27 29  1  0
 29 30  2  0
 30 31  1  0
 31 32  2  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 33 36  2  0
 36 37  1  0
 37 38  1  0
 18 39  1  0
 39 40  2  0
 12 41  1  0
 41 42  1  0
  8  3  1  0
 40 15  1  0
 42  5  1  0
 38 22  1  0
 38 26  2  0
 36 29  1  0
  1 43  1  0
  1 44  1  0
  1 45  1  0
  4 46  1  0
  7 47  1  0
 10 48  1  0
 10 49  1  0
 10 50  1  0
 11 51  1  0
 11 52  1  0
 13 53  1  0
 13 54  1  0
 14 55  1  0
 14 56  1  0
 16 57  1  0
 17 58  1  0
 19 59  1  0
 23 60  1  0
 24 61  1  0
 25 62  1  0
 30 63  1  0
 31 64  1  0
 32 65  1  0
 35 66  1  0
 35 67  1  0
 35 68  1  0
 37 69  1  0
 39 70  1  0
 40 71  1  0
 41 72  1  0
 41 73  1  0
 42 74  1  0
 42 75  1  0
M  END

HEADER    PROTEIN                                 23-FEB-12   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   23-FEB-12         0                                  
HETATM    1  O   UNK     0      16.420   9.365   0.000  0.00  0.00           O+0
HETATM    2  O   UNK     0      13.741  10.884   0.000  0.00  0.00           O+0
HETATM    3  O   UNK     0       4.493  -5.431   0.000  0.00  0.00           O+0
HETATM    4  O   UNK     0       7.185 -11.644   0.000  0.00  0.00           O+0
HETATM    5  O   UNK     0       8.535  -4.677   0.000  0.00  0.00           O+0
HETATM    6  N   UNK     0      12.438   3.838   0.000  0.00  0.00           N+0
HETATM    7  N   UNK     0      11.202  -4.646   0.000  0.00  0.00           N+0
HETATM    8  N   UNK     0       7.185  -7.024   0.000  0.00  0.00           N+0
HETATM    9  C   UNK     0      11.042   4.629   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      13.814   4.662   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      11.042   6.233   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      13.777   6.265   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      12.438   7.025   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      12.455   2.298   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      11.131   1.513   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      15.104   7.045   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      12.426   8.564   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      15.093   8.585   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      13.753   9.344   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      11.148  -0.027   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       9.824  -0.812   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      12.491  -0.781   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      11.184  -3.106   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       9.842  -2.352   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      12.509  -2.321   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       8.519  -7.794   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       8.519  -9.334   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       9.895  -6.971   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       5.851  -7.794   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       5.851  -9.334   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0       7.185 -10.104   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0       9.877  -5.431   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      17.760   8.606   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      12.402  11.644   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0       9.895 -10.158   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0      11.290  -7.762   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0       4.475  -6.971   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0       4.475 -10.158   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0      11.290  -9.366   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0       3.080  -7.762   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0       3.080  -9.366   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0       3.168  -4.646   0.000  0.00  0.00           C+0
CONECT    1   18   33                                                       
CONECT    2   19   34                                                       
CONECT    3   37   42                                                       
CONECT    4   31                                                            
CONECT    5   32                                                            
CONECT    6    9   10   14                                                  
CONECT    7   23   32                                                       
CONECT    8   26   29                                                       
CONECT    9    6   11                                                       
CONECT   10    6   12                                                       
CONECT   11    9   13                                                       
CONECT   12   10   13   16                                                  
CONECT   13   11   12   17                                                  
CONECT   14    6   15                                                       
CONECT   15   14   20                                                       
CONECT   16   12   18                                                       
CONECT   17   13   19                                                       
CONECT   18    1   16   19                                                  
CONECT   19    2   17   18                                                  
CONECT   20   15   21   22                                                  
CONECT   21   20   24                                                       
CONECT   22   20   25                                                       
CONECT   23    7   24   25                                                  
CONECT   24   21   23                                                       
CONECT   25   22   23                                                       
CONECT   26    8   27   28                                                  
CONECT   27   26   31   35                                                  
CONECT   28   26   32   36                                                  
CONECT   29    8   30   37                                                  
CONECT   30   29   31   38                                                  
CONECT   31    4   27   30                                                  
CONECT   32    5    7   28                                                  
CONECT   33    1                                                            
CONECT   34    2                                                            
CONECT   35   27   39                                                       
CONECT   36   28   39                                                       
CONECT   37    3   29   40                                                  
CONECT   38   30   41                                                       
CONECT   39   35   36                                                       
CONECT   40   37   41                                                       
CONECT   41   38   40                                                       
CONECT   42    3                                                            
MASTER        0    0    0    0    0    0    0    0   42    0   94    0
END

COMPND    HMDB0251728
HETATM    1  C1  UNL     1      -8.322  -2.089   2.837  1.00  0.00           C  
HETATM    2  O1  UNL     1      -8.336  -0.734   2.375  1.00  0.00           O  
HETATM    3  C2  UNL     1      -7.451  -0.373   1.330  1.00  0.00           C  
HETATM    4  C3  UNL     1      -6.593  -1.273   0.772  1.00  0.00           C  
HETATM    5  C4  UNL     1      -5.733  -0.875  -0.255  1.00  0.00           C  
HETATM    6  C5  UNL     1      -5.787   0.420  -0.669  1.00  0.00           C  
HETATM    7  C6  UNL     1      -6.679   1.329  -0.081  1.00  0.00           C  
HETATM    8  C7  UNL     1      -7.528   0.960   0.927  1.00  0.00           C  
HETATM    9  O2  UNL     1      -8.413   1.826   1.530  1.00  0.00           O  
HETATM   10  C8  UNL     1      -8.490   3.180   1.114  1.00  0.00           C  
HETATM   11  C9  UNL     1      -4.923   0.966  -1.748  1.00  0.00           C  
HETATM   12  N1  UNL     1      -3.794   0.058  -1.995  1.00  0.00           N  
HETATM   13  C10 UNL     1      -3.132   0.559  -3.164  1.00  0.00           C  
HETATM   14  C11 UNL     1      -1.872  -0.170  -3.538  1.00  0.00           C  
HETATM   15  C12 UNL     1      -0.829  -0.107  -2.491  1.00  0.00           C  
HETATM   16  C13 UNL     1       0.060   0.955  -2.433  1.00  0.00           C  
HETATM   17  C14 UNL     1       1.049   1.048  -1.454  1.00  0.00           C  
HETATM   18  C15 UNL     1       1.182   0.071  -0.493  1.00  0.00           C  
HETATM   19  N2  UNL     1       2.102   0.106   0.575  1.00  0.00           N  
HETATM   20  C16 UNL     1       3.209  -0.750   0.766  1.00  0.00           C  
HETATM   21  O3  UNL     1       3.483  -1.625  -0.060  1.00  0.00           O  
HETATM   22  C17 UNL     1       4.015  -0.562   1.989  1.00  0.00           C  
HETATM   23  C18 UNL     1       3.377  -0.769   3.226  1.00  0.00           C  
HETATM   24  C19 UNL     1       4.098  -0.634   4.386  1.00  0.00           C  
HETATM   25  C20 UNL     1       5.432  -0.298   4.320  1.00  0.00           C  
HETATM   26  C21 UNL     1       6.055  -0.095   3.112  1.00  0.00           C  
HETATM   27  C22 UNL     1       7.391   0.225   3.020  1.00  0.00           C  
HETATM   28  O4  UNL     1       8.096   0.358   4.049  1.00  0.00           O  
HETATM   29  C23 UNL     1       7.956   0.398   1.784  1.00  0.00           C  
HETATM   30  C24 UNL     1       9.313   0.712   1.657  1.00  0.00           C  
HETATM   31  C25 UNL     1       9.884   0.880   0.421  1.00  0.00           C  
HETATM   32  C26 UNL     1       9.087   0.733  -0.715  1.00  0.00           C  
HETATM   33  C27 UNL     1       7.754   0.425  -0.654  1.00  0.00           C  
HETATM   34  O5  UNL     1       6.932   0.271  -1.746  1.00  0.00           O  
HETATM   35  C28 UNL     1       7.394   0.423  -3.061  1.00  0.00           C  
HETATM   36  C29 UNL     1       7.201   0.258   0.622  1.00  0.00           C  
HETATM   37  N3  UNL     1       5.897  -0.054   0.699  1.00  0.00           N  
HETATM   38  C30 UNL     1       5.340  -0.227   1.911  1.00  0.00           C  
HETATM   39  C31 UNL     1       0.283  -0.999  -0.560  1.00  0.00           C  
HETATM   40  C32 UNL     1      -0.694  -1.087  -1.530  1.00  0.00           C  
HETATM   41  C33 UNL     1      -4.331  -1.291  -2.194  1.00  0.00           C  
HETATM   42  C34 UNL     1      -4.772  -1.815  -0.866  1.00  0.00           C  
HETATM   43  H1  UNL     1      -9.120  -2.279   3.571  1.00  0.00           H  
HETATM   44  H2  UNL     1      -8.482  -2.749   1.958  1.00  0.00           H  
HETATM   45  H3  UNL     1      -7.306  -2.266   3.283  1.00  0.00           H  
HETATM   46  H4  UNL     1      -6.577  -2.292   1.114  1.00  0.00           H  
HETATM   47  H5  UNL     1      -6.703   2.350  -0.435  1.00  0.00           H  
HETATM   48  H6  UNL     1      -9.157   3.214   0.240  1.00  0.00           H  
HETATM   49  H7  UNL     1      -8.913   3.766   1.977  1.00  0.00           H  
HETATM   50  H8  UNL     1      -7.487   3.565   0.910  1.00  0.00           H  
HETATM   51  H9  UNL     1      -4.483   1.941  -1.467  1.00  0.00           H  
HETATM   52  H10 UNL     1      -5.457   1.096  -2.707  1.00  0.00           H  
HETATM   53  H11 UNL     1      -3.798   0.533  -4.045  1.00  0.00           H  
HETATM   54  H12 UNL     1      -2.833   1.631  -3.033  1.00  0.00           H  
HETATM   55  H13 UNL     1      -2.099  -1.188  -3.866  1.00  0.00           H  
HETATM   56  H14 UNL     1      -1.472   0.359  -4.438  1.00  0.00           H  
HETATM   57  H15 UNL     1      -0.039   1.732  -3.194  1.00  0.00           H  
HETATM   58  H16 UNL     1       1.705   1.887  -1.450  1.00  0.00           H  
HETATM   59  H17 UNL     1       1.898   0.875   1.294  1.00  0.00           H  
HETATM   60  H18 UNL     1       2.326  -1.031   3.198  1.00  0.00           H  
HETATM   61  H19 UNL     1       3.617  -0.788   5.366  1.00  0.00           H  
HETATM   62  H20 UNL     1       6.016  -0.193   5.224  1.00  0.00           H  
HETATM   63  H21 UNL     1       9.863   0.794   2.593  1.00  0.00           H  
HETATM   64  H22 UNL     1      10.937   1.119   0.366  1.00  0.00           H  
HETATM   65  H23 UNL     1       9.593   0.874  -1.654  1.00  0.00           H  
HETATM   66  H24 UNL     1       7.502  -0.579  -3.566  1.00  0.00           H  
HETATM   67  H25 UNL     1       6.644   1.003  -3.682  1.00  0.00           H  
HETATM   68  H26 UNL     1       8.356   0.957  -3.156  1.00  0.00           H  
HETATM   69  H27 UNL     1       5.325  -0.159  -0.180  1.00  0.00           H  
HETATM   70  H28 UNL     1       0.384  -1.789   0.201  1.00  0.00           H  
HETATM   71  H29 UNL     1      -1.361  -1.939  -1.523  1.00  0.00           H  
HETATM   72  H30 UNL     1      -5.208  -1.234  -2.875  1.00  0.00           H  
HETATM   73  H31 UNL     1      -3.519  -1.910  -2.585  1.00  0.00           H  
HETATM   74  H32 UNL     1      -5.151  -2.848  -0.997  1.00  0.00           H  
HETATM   75  H33 UNL     1      -3.913  -1.906  -0.155  1.00  0.00           H  
CONECT    1    2   43   44   45
CONECT    2    3
CONECT    3    4    4    8
CONECT    4    5   46
CONECT    5    6    6   42
CONECT    6    7   11
CONECT    7    8    8   47
CONECT    8    9
CONECT    9   10
CONECT   10   48   49   50
CONECT   11   12   51   52
CONECT   12   13   41
CONECT   13   14   53   54
CONECT   14   15   55   56
CONECT   15   16   16   40
CONECT   16   17   57
CONECT   17   18   18   58
CONECT   18   19   39
CONECT   19   20   59
CONECT   20   21   21   22
CONECT   22   23   23   38
CONECT   23   24   60
CONECT   24   25   25   61
CONECT   25   26   62
CONECT   26   27   38   38
CONECT   27   28   28   29
CONECT   29   30   30   36
CONECT   30   31   63
CONECT   31   32   32   64
CONECT   32   33   65
CONECT   33   34   36   36
CONECT   34   35
CONECT   35   66   67   68
CONECT   36   37
CONECT   37   38   69
CONECT   39   40   40   70
CONECT   40   71
CONECT   41   42   72   73
CONECT   42   74   75
END

HMDB0251728
     RDKit          3D
Elacridar
 75 80  0  0  0  0  0  0  0  0999 V2000
   -8.3217   -2.0890    2.8370 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3359   -0.7339    2.3753 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4513   -0.3733    1.3299 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5932   -1.2727    0.7720 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7325   -0.8747   -0.2555 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7875    0.4197   -0.6686 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6793    1.3286   -0.0814 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5278    0.9595    0.9269 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4129    1.8258    1.5296 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4902    3.1800    1.1143 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9234    0.9664   -1.7479 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7938    0.0581   -1.9955 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1322    0.5591   -3.1640 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8719   -0.1698   -3.5376 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8286   -0.1068   -2.4910 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0598    0.9551   -2.4330 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0494    1.0484   -1.4535 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1820    0.0708   -0.4926 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1015    0.1056    0.5752 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.2091   -0.7500    0.7658 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4825   -1.6245   -0.0597 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0149   -0.5620    1.9886 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3774   -0.7692    3.2256 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0979   -0.6343    4.3863 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4323   -0.2979    4.3196 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0553   -0.0952    3.1118 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3911    0.2246    3.0197 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0958    0.3583    4.0489 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.9556    0.3983    1.7841 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3130    0.7118    1.6572 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8838    0.8797    0.4211 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0866    0.7329   -0.7155 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7536    0.4250   -0.6537 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9322    0.2711   -1.7462 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3941    0.4228   -3.0608 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2009    0.2581    0.6217 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8969   -0.0537    0.6993 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.3397   -0.2269    1.9113 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2835   -0.9993   -0.5603 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6942   -1.0869   -1.5300 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3312   -1.2906   -2.1940 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7717   -1.8154   -0.8663 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1196   -2.2795    3.5715 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4819   -2.7485    1.9581 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3057   -2.2663    3.2834 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5769   -2.2920    1.1140 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7035    2.3496   -0.4354 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1566    3.2140    0.2396 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9132    3.7659    1.9768 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4868    3.5651    0.9101 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4827    1.9411   -1.4671 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4567    1.0955   -2.7072 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7975    0.5334   -4.0453 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8333    1.6306   -3.0330 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0987   -1.1881   -3.8665 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4724    0.3588   -4.4377 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0390    1.7316   -3.1937 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7047    1.8873   -1.4505 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8981    0.8753    1.2938 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3265   -1.0306    3.1979 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6170   -0.7878    5.3659 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0163   -0.1934    5.2244 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8627    0.7942    2.5930 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.9374    1.1187    0.3655 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5935    0.8737   -1.6537 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5016   -0.5792   -3.5655 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6444    1.0032   -3.6820 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3556    0.9568   -3.1562 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3252   -0.1595   -0.1795 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3838   -1.7895    0.2013 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3612   -1.9393   -1.5231 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2078   -1.2339   -2.8755 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5188   -1.9096   -2.5852 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1505   -2.8479   -0.9973 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9132   -1.9062   -0.1547 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
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  1  0
  6 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  1  0
 20 21  2  0
 20 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  1  0
 27 28  2  0
 27 29  1  0
 29 30  2  0
 30 31  1  0
 31 32  2  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 33 36  2  0
 36 37  1  0
 37 38  1  0
 18 39  1  0
 39 40  2  0
 12 41  1  0
 41 42  1  0
  8  3  1  0
 40 15  1  0
 42  5  1  0
 38 22  1  0
 38 26  2  0
 36 29  1  0
  1 43  1  0
  1 44  1  0
  1 45  1  0
  4 46  1  0
  7 47  1  0
 10 48  1  0
 10 49  1  0
 10 50  1  0
 11 51  1  0
 11 52  1  0
 13 53  1  0
 13 54  1  0
 14 55  1  0
 14 56  1  0
 16 57  1  0
 17 58  1  0
 19 59  1  0
 23 60  1  0
 24 61  1  0
 25 62  1  0
 30 63  1  0
 31 64  1  0
 32 65  1  0
 35 66  1  0
 35 67  1  0
 35 68  1  0
 37 69  1  0
 39 70  1  0
 40 71  1  0
 41 72  1  0
 41 73  1  0
 42 74  1  0
 42 75  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
N-(4-(2-(1,2,3,4-tetrahydro-6,7-Dimethoxy-2-isoquinolinyl)ethyl)phenyl)-9,10-dihydro-5-methoxy-9-oxo-4-acridine carboxamide	MeSH

Chemical Formula

C₃₄H₃₃N₃O₅

Average Molecular Weight

563.6429

Monoisotopic Molecular Weight

563.242021181

IUPAC Name

N-{4-[2-(6,7-dimethoxy-1,2,3,4-tetrahydroisoquinolin-2-yl)ethyl]phenyl}-5-methoxy-9-oxo-9,10-dihydroacridine-4-carboxamide

Traditional Name

N-{4-[2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)ethyl]phenyl}-5-methoxy-9-oxo-10H-acridine-4-carboxamide

CAS Registry Number

Not Available

SMILES

COC1=CC=CC2=C1NC1=C(C=CC=C1C(=O)NC1=CC=C(CCN3CCC4=CC(OC)=C(OC)C=C4C3)C=C1)C2=O

InChI Identifier

InChI=1S/C34H33N3O5/c1-40-28-9-5-7-26-32(28)36-31-25(33(26)38)6-4-8-27(31)34(39)35-24-12-10-21(11-13-24)14-16-37-17-15-22-18-29(41-2)30(42-3)19-23(22)20-37/h4-13,18-19H,14-17,20H2,1-3H3,(H,35,39)(H,36,38)

InChI Key

OSFCMRGOZNQUSW-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as acridones. These are acridines containing a ketone group attached to the C9 carbon atom of the acridine moiety.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Quinolines and derivatives

Sub Class

Benzoquinolines

Direct Parent

Acridones

Alternative Parents

Substituents

Acridone
Aromatic anilide
Quinoline-8-carboxamide
Dihydroquinolone
Dihydroquinoline
Tetrahydroisoquinoline
Phenethylamine
Anisole
Alkyl aryl ether
Aralkylamine
Monocyclic benzene moiety
Pyridine
Benzenoid
Heteroaromatic compound
Vinylogous amide
Tertiary aliphatic amine
Amino acid or derivatives
Carboxamide group
Secondary carboxylic acid amide
Tertiary amine
Azacycle
Carboxylic acid derivative
Ether
Organic oxygen compound
Organic nitrogen compound
Hydrocarbon derivative
Organic oxide
Organopnictogen compound
Amine
Organooxygen compound
Organonitrogen compound
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Non-excretory biofluid

Biofluid or Excreta

Blood (PMID: 31557052)

Process

Not Available

Role

Not Available

Physical Properties

State

Not Available

Experimental Molecular Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	Not Available	Not Available
LogP	Not Available	Not Available

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
logP	5.46	ALOGPS
logP	6.81	ChemAxon
logS	-5.3	ALOGPS
pKa (Strongest Acidic)	12.06	ChemAxon
pKa (Strongest Basic)	8.35	ChemAxon
Physiological Charge	1	ChemAxon
Hydrogen Acceptor Count	7	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	89.13 Å²	ChemAxon
Rotatable Bond Count	8	ChemAxon
Refractivity	165.2 m³·mol⁻¹	ChemAxon
Polarizability	63.43 Å³	ChemAxon
Number of Rings	6	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
DeepCCS	[M+H]+	227.538	30932474
DeepCCS	[M-H]-	225.142	30932474
DeepCCS	[M-2H]-	258.027	30932474
DeepCCS	[M+Na]+	233.45	30932474
AllCCS	[M+H]+	238.2	32859911
AllCCS	[M+H-H2O]+	236.8	32859911
AllCCS	[M+NH4]+	239.5	32859911
AllCCS	[M+Na]+	239.9	32859911
AllCCS	[M-H]-	218.7	32859911
AllCCS	[M+Na-2H]-	219.7	32859911
AllCCS	[M+HCOO]-	220.9	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Elacridar	COC1=CC=CC2=C1NC1=C(C=CC=C1C(=O)NC1=CC=C(CCN3CCC4=CC(OC)=C(OC)C=C4C3)C=C1)C2=O	6198.6	Standard polar	33892256
Elacridar	COC1=CC=CC2=C1NC1=C(C=CC=C1C(=O)NC1=CC=C(CCN3CCC4=CC(OC)=C(OC)C=C4C3)C=C1)C2=O	4899.5	Standard non polar	33892256
Elacridar	COC1=CC=CC2=C1NC1=C(C=CC=C1C(=O)NC1=CC=C(CCN3CCC4=CC(OC)=C(OC)C=C4C3)C=C1)C2=O	5791.6	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Elacridar,1TMS,isomer #1	COC1=CC2=C(C=C1OC)CN(CCC1=CC=C(NC(=O)C3=CC=CC4=C3N([Si](C)(C)C)C3=C(OC)C=CC=C3C4=O)C=C1)CC2	5365.3	Semi standard non polar	33892256
Elacridar,1TMS,isomer #1	COC1=CC2=C(C=C1OC)CN(CCC1=CC=C(NC(=O)C3=CC=CC4=C3N([Si](C)(C)C)C3=C(OC)C=CC=C3C4=O)C=C1)CC2	4642.9	Standard non polar	33892256
Elacridar,1TMS,isomer #1	COC1=CC2=C(C=C1OC)CN(CCC1=CC=C(NC(=O)C3=CC=CC4=C3N([Si](C)(C)C)C3=C(OC)C=CC=C3C4=O)C=C1)CC2	6379.6	Standard polar	33892256
Elacridar,1TMS,isomer #2	COC1=CC2=C(C=C1OC)CN(CCC1=CC=C(N(C(=O)C3=CC=CC4=C3[NH]C3=C(OC)C=CC=C3C4=O)[Si](C)(C)C)C=C1)CC2	5029.5	Semi standard non polar	33892256
Elacridar,1TMS,isomer #2	COC1=CC2=C(C=C1OC)CN(CCC1=CC=C(N(C(=O)C3=CC=CC4=C3[NH]C3=C(OC)C=CC=C3C4=O)[Si](C)(C)C)C=C1)CC2	4396.2	Standard non polar	33892256
Elacridar,1TMS,isomer #2	COC1=CC2=C(C=C1OC)CN(CCC1=CC=C(N(C(=O)C3=CC=CC4=C3[NH]C3=C(OC)C=CC=C3C4=O)[Si](C)(C)C)C=C1)CC2	6319.3	Standard polar	33892256
Elacridar,2TMS,isomer #1	COC1=CC2=C(C=C1OC)CN(CCC1=CC=C(N(C(=O)C3=CC=CC4=C3N([Si](C)(C)C)C3=C(OC)C=CC=C3C4=O)[Si](C)(C)C)C=C1)CC2	4957.8	Semi standard non polar	33892256
Elacridar,2TMS,isomer #1	COC1=CC2=C(C=C1OC)CN(CCC1=CC=C(N(C(=O)C3=CC=CC4=C3N([Si](C)(C)C)C3=C(OC)C=CC=C3C4=O)[Si](C)(C)C)C=C1)CC2	4320.4	Standard non polar	33892256
Elacridar,2TMS,isomer #1	COC1=CC2=C(C=C1OC)CN(CCC1=CC=C(N(C(=O)C3=CC=CC4=C3N([Si](C)(C)C)C3=C(OC)C=CC=C3C4=O)[Si](C)(C)C)C=C1)CC2	5967.3	Standard polar	33892256
Elacridar,1TBDMS,isomer #1	COC1=CC2=C(C=C1OC)CN(CCC1=CC=C(NC(=O)C3=CC=CC4=C3N([Si](C)(C)C(C)(C)C)C3=C(OC)C=CC=C3C4=O)C=C1)CC2	5555.7	Semi standard non polar	33892256
Elacridar,1TBDMS,isomer #1	COC1=CC2=C(C=C1OC)CN(CCC1=CC=C(NC(=O)C3=CC=CC4=C3N([Si](C)(C)C(C)(C)C)C3=C(OC)C=CC=C3C4=O)C=C1)CC2	4815.7	Standard non polar	33892256
Elacridar,1TBDMS,isomer #1	COC1=CC2=C(C=C1OC)CN(CCC1=CC=C(NC(=O)C3=CC=CC4=C3N([Si](C)(C)C(C)(C)C)C3=C(OC)C=CC=C3C4=O)C=C1)CC2	6339.9	Standard polar	33892256
Elacridar,1TBDMS,isomer #2	COC1=CC2=C(C=C1OC)CN(CCC1=CC=C(N(C(=O)C3=CC=CC4=C3[NH]C3=C(OC)C=CC=C3C4=O)[Si](C)(C)C(C)(C)C)C=C1)CC2	5210.7	Semi standard non polar	33892256
Elacridar,1TBDMS,isomer #2	COC1=CC2=C(C=C1OC)CN(CCC1=CC=C(N(C(=O)C3=CC=CC4=C3[NH]C3=C(OC)C=CC=C3C4=O)[Si](C)(C)C(C)(C)C)C=C1)CC2	4559.2	Standard non polar	33892256
Elacridar,1TBDMS,isomer #2	COC1=CC2=C(C=C1OC)CN(CCC1=CC=C(N(C(=O)C3=CC=CC4=C3[NH]C3=C(OC)C=CC=C3C4=O)[Si](C)(C)C(C)(C)C)C=C1)CC2	6307.6	Standard polar	33892256
Elacridar,2TBDMS,isomer #1	COC1=CC2=C(C=C1OC)CN(CCC1=CC=C(N(C(=O)C3=CC=CC4=C3N([Si](C)(C)C(C)(C)C)C3=C(OC)C=CC=C3C4=O)[Si](C)(C)C(C)(C)C)C=C1)CC2	5319.1	Semi standard non polar	33892256
Elacridar,2TBDMS,isomer #1	COC1=CC2=C(C=C1OC)CN(CCC1=CC=C(N(C(=O)C3=CC=CC4=C3N([Si](C)(C)C(C)(C)C)C3=C(OC)C=CC=C3C4=O)[Si](C)(C)C(C)(C)C)C=C1)CC2	4641.1	Standard non polar	33892256
Elacridar,2TBDMS,isomer #1	COC1=CC2=C(C=C1OC)CN(CCC1=CC=C(N(C(=O)C3=CC=CC4=C3N([Si](C)(C)C(C)(C)C)C3=C(OC)C=CC=C3C4=O)[Si](C)(C)C(C)(C)C)C=C1)CC2	5937.9	Standard polar	33892256

Spectra

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Elacridar 10V, Positive-QTOF	splash10-03di-0031090000-46e22c1a8f588d388e20	2017-07-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Elacridar 20V, Positive-QTOF	splash10-0uk9-0291020000-968a4e4ede7b82049361	2017-07-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Elacridar 40V, Positive-QTOF	splash10-0uk9-0590000000-d3d01cfd02df18cdf58a	2017-07-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Elacridar 10V, Negative-QTOF	splash10-03di-0010090000-68e7b01c627f038097c4	2017-07-26	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Elacridar 20V, Negative-QTOF	splash10-03kd-0561090000-95ab4d754a8610f362e1	2017-07-26	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Elacridar 40V, Negative-QTOF	splash10-05i3-0790000000-4e9beefd98a4197e43c1	2017-07-26	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Elacridar 10V, Positive-QTOF	splash10-03di-0020090000-101be3b03cb8349e3724	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Elacridar 20V, Positive-QTOF	splash10-03di-0030090000-715b038e8010f4cbb05c	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Elacridar 40V, Positive-QTOF	splash10-0fk9-0491110000-73d472153b8c33a49ef3	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Elacridar 10V, Negative-QTOF	splash10-03di-0000090000-0b62735b446e6a68e466	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Elacridar 20V, Negative-QTOF	splash10-03di-0000090000-c32f97fb91eda3ce9677	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Elacridar 40V, Negative-QTOF	splash10-07bf-0014090000-caa5e1466c980cd03080	2021-10-12	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Not Available

Biospecimen Locations

Blood

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Biospecimen	Status	Value	Age	Sex	Condition	Reference	Details
Blood	Detected but not Quantified	Not Quantified	Not Specified	Not Specified	Normal	31557052	details

Abnormal Concentrations

Not Available

Associated Disorders and Diseases

Disease References

None

Associated OMIM IDs

None

External Links

DrugBank ID

DB04881

Phenol Explorer Compound ID

Not Available

FooDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

106620

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

Not Available

PDB ID

Not Available

ChEBI ID

Not Available

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

Barupal DK, Fiehn O: Generating the Blood Exposome Database Using a Comprehensive Text Mining and Database Fusion Approach. Environ Health Perspect. 2019 Sep;127(9):97008. doi: 10.1289/EHP4713. Epub 2019 Sep 26. [PubMed:31557052 ]

Showing metabocard for Elacridar (HMDB0251728)

MOL for HMDB0251728 (Elacridar)

3D MOL for HMDB0251728 (Elacridar)

3D SDF for HMDB0251728 (Elacridar)

3D-SDF for HMDB0251728 (Elacridar)

PDB for HMDB0251728 (Elacridar)

3D PDB for HMDB0251728 (Elacridar)

SMILES for HMDB0251728 (Elacridar)

INCHI for HMDB0251728 (Elacridar)

Structure for HMDB0251728 (Elacridar)

3D Structure for HMDB0251728 (Elacridar)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

MS/MS Spectra