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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-09-11 12:53:18 UTC

Update Date

2021-09-26 23:07:37 UTC

HMDB ID

HMDB0253974

Secondary Accession Numbers

None

Metabolite Identification

Common Name

Laniquidar

Description

Laniquidar belongs to the class of organic compounds known as benzazepines. These are organic compounds containing a benzene ring fused to an azepine ring (unsaturated seven-membered heterocycle with one nitrogen atom replacing a carbon atom). Based on a literature review a significant number of articles have been published on Laniquidar. This compound has been identified in human blood as reported by (PMID: 31557052 ). Laniquidar is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically Laniquidar 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

  Mrv1652310211602202D          

 44 50  0  0  0  0            999 V2000
    0.5033  -16.5917    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9050  -15.8712    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4819  -15.1630    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3430  -15.1753    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8837  -14.4424    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7028  -14.3439    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8622  -13.5344    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.1416  -13.1327    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5369  -13.6938    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2789  -13.5709    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6914  -12.8564    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3900  -12.0884    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9948  -11.5273    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8112  -10.7230    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0229  -10.4798    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5819  -11.0409    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3983  -11.8453    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0800  -12.3100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7944  -11.8975    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7944  -11.0725    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5089  -10.6600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2234  -11.0725    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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   10.3681   -6.9475    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6536   -7.3600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9392   -6.9475    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2247   -7.3600    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  3  5  1  0  0  0  0
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  6  7  1  0  0  0  0
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  5  9  1  0  0  0  0
  9 10  1  0  0  0  0
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 16 17  2  0  0  0  0
 12 17  1  0  0  0  0
 17 18  1  0  0  0  0
  8 18  1  0  0  0  0
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 23 24  1  0  0  0  0
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 31 32  2  0  0  0  0
 27 32  1  0  0  0  0
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 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  2  0  0  0  0
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 37 38  2  0  0  0  0
 38 39  1  0  0  0  0
 39 40  2  0  0  0  0
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 41 42  2  0  0  0  0
 42 43  1  0  0  0  0
 38 43  1  0  0  0  0
 43 44  2  0  0  0  0
 35 44  1  0  0  0  0
M  END

HMDB0253974
     RDKit          3D
Laniquidar
 80 86  0  0  0  0  0  0  0  0999 V2000
   -7.8399    5.3382    3.3048 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9490    4.6940    2.4139 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8657    3.2852    2.3112 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6316    2.6693    3.0604 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9271    2.6923    1.3730 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0666    3.4291    0.5311 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3485    2.5636   -0.2022 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7151    1.3611    0.1383 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6930    1.3953    1.1155 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3020    0.2987    1.7887 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9202   -0.8133    1.0615 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  1  0
  2  3  1  0
  3  4  2  0
  3  5  1  0
  5  6  2  0
  6  7  1  0
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  8  9  1  0
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  9  5  1  0
 17 12  1  0
 44 19  1  0
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 40 31  1  0
 39 34  1  0
  1 45  1  0
  1 46  1  0
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 38 74  1  0
 41 75  1  0
 42 76  1  0
 43 77  1  0
 43 78  1  0
 44 79  1  0
 44 80  1  0
M  END

  Mrv1652310211602202D          

 44 50  0  0  0  0            999 V2000
    0.5033  -16.5917    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9050  -15.8712    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.3430  -15.1753    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8837  -14.4424    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7028  -14.3439    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8622  -13.5344    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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    0.5369  -13.6938    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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    2.5089  -10.6600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2234  -11.0725    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.2234  -11.8975    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5089  -12.3100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9379  -10.6600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9379   -9.8350    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6523   -9.4225    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6523   -8.5975    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3668   -8.1850    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0813   -8.5975    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0813   -9.4225    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3668   -9.8350    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7957   -8.1850    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.7957   -7.3600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5102   -6.9475    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5102   -6.1225    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2247   -5.7100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9392   -6.1225    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6536   -5.7100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3681   -6.1225    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3681   -6.9475    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6536   -7.3600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9392   -6.9475    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2247   -7.3600    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  3  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  5  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 12 17  1  0  0  0  0
 17 18  1  0  0  0  0
  8 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 19 24  1  0  0  0  0
 22 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  2  0  0  0  0
 28 29  1  0  0  0  0
 29 30  2  0  0  0  0
 30 31  1  0  0  0  0
 31 32  2  0  0  0  0
 27 32  1  0  0  0  0
 30 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  2  0  0  0  0
 36 37  1  0  0  0  0
 37 38  2  0  0  0  0
 38 39  1  0  0  0  0
 39 40  2  0  0  0  0
 40 41  1  0  0  0  0
 41 42  2  0  0  0  0
 42 43  1  0  0  0  0
 38 43  1  0  0  0  0
 43 44  2  0  0  0  0
 35 44  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0253974

> <DATABASE_NAME>
hmdb

> <SMILES>
COC(=O)C1=CN=C2N1CCC1=CC=CC=C1C2=C1CCN(CCC2=CC=C(OCC3=CC=C4C=CC=CC4=N3)C=C2)CC1

> <INCHI_IDENTIFIER>
InChI=1S/C37H36N4O3/c1-43-37(42)34-24-38-36-35(32-8-4-2-6-27(32)19-23-41(34)36)29-17-21-40(22-18-29)20-16-26-10-14-31(15-11-26)44-25-30-13-12-28-7-3-5-9-33(28)39-30/h2-15,24H,16-23,25H2,1H3

> <INCHI_KEY>
TULGGJGJQXESOO-UHFFFAOYSA-N

> <FORMULA>
C37H36N4O3

> <MOLECULAR_WEIGHT>
584.72

> <EXACT_MASS>
584.278741035

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
80

> <JCHEM_AVERAGE_POLARIZABILITY>
67.98924786388315

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
methyl 2-[1-(2-{4-[(quinolin-2-yl)methoxy]phenyl}ethyl)piperidin-4-ylidene]-4,7-diazatricyclo[8.4.0.0^{3,7}]tetradeca-1(14),3,5,10,12-pentaene-6-carboxylate

> <ALOGPS_LOGP>
6.11

> <JCHEM_LOGP>
6.281426671333334

> <ALOGPS_LOGS>
-6.11

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
7

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_BASIC>
8.11043946566361

> <JCHEM_POLAR_SURFACE_AREA>
69.48

> <JCHEM_REFRACTIVITY>
182.16099999999992

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
4.53e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
methyl 2-(1-{2-[4-(quinolin-2-ylmethoxy)phenyl]ethyl}piperidin-4-ylidene)-4,7-diazatricyclo[8.4.0.0^{3,7}]tetradeca-1(14),3,5,10,12-pentaene-6-carboxylate

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0253974
     RDKit          3D
Laniquidar
 80 86  0  0  0  0  0  0  0  0999 V2000
   -7.8399    5.3382    3.3048 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9490    4.6940    2.4139 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8657    3.2852    2.3112 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6316    2.6693    3.0604 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9271    2.6923    1.3730 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0666    3.4291    0.5311 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3485    2.5636   -0.2022 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7151    1.3611    0.1383 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6930    1.3953    1.1155 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3020    0.2987    1.7887 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9202   -0.8133    1.0615 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2477   -1.3614   -0.1304 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9708   -2.4157   -0.7006 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.1968   -1.2438   -0.9924 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1333   -1.5282    0.1526 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2480   -0.4146    0.2654 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.1475   -0.7964    0.1062 C   0  0  0  0  0  0  0  0  0  0  0  0
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    8.0157   -0.9142   -1.1618 C   0  0  0  0  0  0  0  0  0  0  0  0
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    8.2874    1.1772    0.5967 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4192    2.2247    1.4841 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7909    2.2298    2.7095 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0147    1.1249    3.0109 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8717    0.0681    2.1348 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5024    0.0731    0.9159 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3928   -0.9406    0.0205 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.1572   -1.1292   -1.9336 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8248   -0.7294   -1.8198 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6110    0.6979   -0.5446 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0203    1.1225   -0.2432 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2069    6.0593    3.8984 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5768    5.9741    2.7673 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2901    4.6659    4.0348 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9949    4.4968    0.4847 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4704   -0.1696    2.4515 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -6.9684   -1.6891    1.7894 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0130   -0.6238    0.8567 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8576   -2.7470   -0.2031 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1496   -3.8455   -2.2963 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0756   -3.0517   -3.4472 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8099   -1.1321   -2.5056 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6374   -1.1665   -1.9163 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7408   -2.2125   -0.9555 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7683   -1.6131    1.0552 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6568   -2.4841   -0.0499 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8053    0.0583    0.3552 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3759   -1.6096    0.8080 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7839   -2.0695   -1.6316 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2624   -0.3640   -1.9848 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5237   -3.6500   -0.8620 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8836   -4.3376   -1.0696 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8784   -2.5393   -2.1811 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6985   -1.5716   -3.1459 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3071    0.2015   -2.4516 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5410    2.0897   -0.8390 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0301    3.0842    1.2347 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8893    3.0503    3.4142 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5059    1.0941    3.9661 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2572   -0.8060    2.3737 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8775   -0.4021   -2.2426 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5516    0.2918   -2.0357 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5246    0.5243   -1.6389 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0487    1.5482   -0.2476 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3135    1.9893   -0.8729 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1094    1.3994    0.8033 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
  7  8  2  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
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 12 13  2  0
 13 14  1  0
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 15 16  1  0
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 17 18  1  0
 18 19  2  3
 19 20  1  0
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 24 25  1  0
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 37 38  2  0
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 28 41  1  0
 41 42  2  0
 22 43  1  0
 43 44  1  0
  9  5  1  0
 17 12  1  0
 44 19  1  0
 18  8  1  0
 42 25  1  0
 40 31  1  0
 39 34  1  0
  1 45  1  0
  1 46  1  0
  1 47  1  0
  6 48  1  0
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 43 78  1  0
 44 79  1  0
 44 80  1  0
M  END

HEADER    PROTEIN                                 21-OCT-16   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   21-OCT-16         0                                  
HETATM    1  C   UNK     0       0.939 -30.971   0.000  0.00  0.00           C+0
HETATM    2  O   UNK     0       1.689 -29.626   0.000  0.00  0.00           O+0
HETATM    3  C   UNK     0       0.900 -28.304   0.000  0.00  0.00           C+0
HETATM    4  O   UNK     0      -0.640 -28.327   0.000  0.00  0.00           O+0
HETATM    5  C   UNK     0       1.649 -26.959   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       3.178 -26.775   0.000  0.00  0.00           C+0
HETATM    7  N   UNK     0       3.476 -25.264   0.000  0.00  0.00           N+0
HETATM    8  C   UNK     0       2.131 -24.514   0.000  0.00  0.00           C+0
HETATM    9  N   UNK     0       1.002 -25.562   0.000  0.00  0.00           N+0
HETATM   10  C   UNK     0      -0.521 -25.332   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -1.291 -23.999   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      -0.728 -22.565   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      -1.857 -21.518   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      -1.514 -20.016   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      -0.043 -19.562   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       1.086 -20.610   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       0.744 -22.111   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       2.016 -22.979   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       3.350 -22.209   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       3.350 -20.669   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       4.683 -19.899   0.000  0.00  0.00           C+0
HETATM   22  N   UNK     0       6.017 -20.669   0.000  0.00  0.00           N+0
HETATM   23  C   UNK     0       6.017 -22.209   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       4.683 -22.979   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       7.351 -19.899   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       7.351 -18.359   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       8.684 -17.589   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       8.684 -16.049   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      10.018 -15.279   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      11.352 -16.049   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      11.352 -17.589   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      10.018 -18.359   0.000  0.00  0.00           C+0
HETATM   33  O   UNK     0      12.685 -15.279   0.000  0.00  0.00           O+0
HETATM   34  C   UNK     0      12.685 -13.739   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      14.019 -12.969   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0      14.019 -11.429   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0      15.353 -10.659   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0      16.686 -11.429   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0      18.020 -10.659   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0      19.354 -11.429   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0      19.354 -12.969   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0      18.020 -13.739   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0      16.686 -12.969   0.000  0.00  0.00           C+0
HETATM   44  N   UNK     0      15.353 -13.739   0.000  0.00  0.00           N+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4    5                                                  
CONECT    4    3                                                            
CONECT    5    3    6    9                                                  
CONECT    6    5    7                                                       
CONECT    7    6    8                                                       
CONECT    8    7    9   18                                                  
CONECT    9    8    5   10                                                  
CONECT   10    9   11                                                       
CONECT   11   10   12                                                       
CONECT   12   11   13   17                                                  
CONECT   13   12   14                                                       
CONECT   14   13   15                                                       
CONECT   15   14   16                                                       
CONECT   16   15   17                                                       
CONECT   17   16   12   18                                                  
CONECT   18   17    8   19                                                  
CONECT   19   18   20   24                                                  
CONECT   20   19   21                                                       
CONECT   21   20   22                                                       
CONECT   22   21   23   25                                                  
CONECT   23   22   24                                                       
CONECT   24   23   19                                                       
CONECT   25   22   26                                                       
CONECT   26   25   27                                                       
CONECT   27   26   28   32                                                  
CONECT   28   27   29                                                       
CONECT   29   28   30                                                       
CONECT   30   29   31   33                                                  
CONECT   31   30   32                                                       
CONECT   32   31   27                                                       
CONECT   33   30   34                                                       
CONECT   34   33   35                                                       
CONECT   35   34   36   44                                                  
CONECT   36   35   37                                                       
CONECT   37   36   38                                                       
CONECT   38   37   39   43                                                  
CONECT   39   38   40                                                       
CONECT   40   39   41                                                       
CONECT   41   40   42                                                       
CONECT   42   41   43                                                       
CONECT   43   42   38   44                                                  
CONECT   44   43   35                                                       
MASTER        0    0    0    0    0    0    0    0   44    0  100    0
END

COMPND    HMDB0253974
HETATM    1  C1  UNL     1      -7.840   5.338   3.305  1.00  0.00           C  
HETATM    2  O1  UNL     1      -6.949   4.694   2.414  1.00  0.00           O  
HETATM    3  C2  UNL     1      -6.866   3.285   2.311  1.00  0.00           C  
HETATM    4  O2  UNL     1      -7.632   2.669   3.060  1.00  0.00           O  
HETATM    5  C3  UNL     1      -5.927   2.692   1.373  1.00  0.00           C  
HETATM    6  C4  UNL     1      -5.067   3.429   0.531  1.00  0.00           C  
HETATM    7  N1  UNL     1      -4.349   2.564  -0.202  1.00  0.00           N  
HETATM    8  C5  UNL     1      -4.715   1.361   0.138  1.00  0.00           C  
HETATM    9  N2  UNL     1      -5.693   1.395   1.115  1.00  0.00           N  
HETATM   10  C6  UNL     1      -6.302   0.299   1.789  1.00  0.00           C  
HETATM   11  C7  UNL     1      -6.920  -0.813   1.062  1.00  0.00           C  
HETATM   12  C8  UNL     1      -6.248  -1.361  -0.130  1.00  0.00           C  
HETATM   13  C9  UNL     1      -6.971  -2.416  -0.701  1.00  0.00           C  
HETATM   14  C10 UNL     1      -6.576  -3.028  -1.869  1.00  0.00           C  
HETATM   15  C11 UNL     1      -5.417  -2.597  -2.528  1.00  0.00           C  
HETATM   16  C12 UNL     1      -4.690  -1.581  -2.011  1.00  0.00           C  
HETATM   17  C13 UNL     1      -5.115  -1.002  -0.841  1.00  0.00           C  
HETATM   18  C14 UNL     1      -4.199   0.063  -0.396  1.00  0.00           C  
HETATM   19  C15 UNL     1      -2.930  -0.074  -0.526  1.00  0.00           C  
HETATM   20  C16 UNL     1      -2.197  -1.244  -0.992  1.00  0.00           C  
HETATM   21  C17 UNL     1      -1.133  -1.528   0.153  1.00  0.00           C  
HETATM   22  N3  UNL     1      -0.248  -0.415   0.265  1.00  0.00           N  
HETATM   23  C18 UNL     1       1.147  -0.796   0.106  1.00  0.00           C  
HETATM   24  C19 UNL     1       1.431  -1.248  -1.311  1.00  0.00           C  
HETATM   25  C20 UNL     1       2.857  -1.629  -1.433  1.00  0.00           C  
HETATM   26  C21 UNL     1       3.254  -2.915  -1.169  1.00  0.00           C  
HETATM   27  C22 UNL     1       4.561  -3.324  -1.276  1.00  0.00           C  
HETATM   28  C23 UNL     1       5.553  -2.419  -1.668  1.00  0.00           C  
HETATM   29  O3  UNL     1       6.857  -2.864  -1.766  1.00  0.00           O  
HETATM   30  C24 UNL     1       7.909  -2.015  -2.147  1.00  0.00           C  
HETATM   31  C25 UNL     1       8.016  -0.914  -1.162  1.00  0.00           C  
HETATM   32  C26 UNL     1       8.800   0.176  -1.494  1.00  0.00           C  
HETATM   33  C27 UNL     1       8.938   1.226  -0.614  1.00  0.00           C  
HETATM   34  C28 UNL     1       8.287   1.177   0.597  1.00  0.00           C  
HETATM   35  C29 UNL     1       8.419   2.225   1.484  1.00  0.00           C  
HETATM   36  C30 UNL     1       7.791   2.230   2.710  1.00  0.00           C  
HETATM   37  C31 UNL     1       7.015   1.125   3.011  1.00  0.00           C  
HETATM   38  C32 UNL     1       6.872   0.068   2.135  1.00  0.00           C  
HETATM   39  C33 UNL     1       7.502   0.073   0.916  1.00  0.00           C  
HETATM   40  N4  UNL     1       7.393  -0.941   0.021  1.00  0.00           N  
HETATM   41  C34 UNL     1       5.157  -1.129  -1.934  1.00  0.00           C  
HETATM   42  C35 UNL     1       3.825  -0.729  -1.820  1.00  0.00           C  
HETATM   43  C36 UNL     1      -0.611   0.698  -0.545  1.00  0.00           C  
HETATM   44  C37 UNL     1      -2.020   1.122  -0.243  1.00  0.00           C  
HETATM   45  H1  UNL     1      -7.207   6.059   3.898  1.00  0.00           H  
HETATM   46  H2  UNL     1      -8.577   5.974   2.767  1.00  0.00           H  
HETATM   47  H3  UNL     1      -8.290   4.666   4.035  1.00  0.00           H  
HETATM   48  H4  UNL     1      -4.995   4.497   0.485  1.00  0.00           H  
HETATM   49  H5  UNL     1      -5.470  -0.170   2.451  1.00  0.00           H  
HETATM   50  H6  UNL     1      -7.026   0.631   2.567  1.00  0.00           H  
HETATM   51  H7  UNL     1      -6.968  -1.689   1.789  1.00  0.00           H  
HETATM   52  H8  UNL     1      -8.013  -0.624   0.857  1.00  0.00           H  
HETATM   53  H9  UNL     1      -7.858  -2.747  -0.203  1.00  0.00           H  
HETATM   54  H10 UNL     1      -7.150  -3.846  -2.296  1.00  0.00           H  
HETATM   55  H11 UNL     1      -5.076  -3.052  -3.447  1.00  0.00           H  
HETATM   56  H12 UNL     1      -3.810  -1.132  -2.506  1.00  0.00           H  
HETATM   57  H13 UNL     1      -1.637  -1.166  -1.916  1.00  0.00           H  
HETATM   58  H14 UNL     1      -2.741  -2.212  -0.956  1.00  0.00           H  
HETATM   59  H15 UNL     1      -1.768  -1.613   1.055  1.00  0.00           H  
HETATM   60  H16 UNL     1      -0.657  -2.484  -0.050  1.00  0.00           H  
HETATM   61  H17 UNL     1       1.805   0.058   0.355  1.00  0.00           H  
HETATM   62  H18 UNL     1       1.376  -1.610   0.808  1.00  0.00           H  
HETATM   63  H19 UNL     1       0.784  -2.070  -1.632  1.00  0.00           H  
HETATM   64  H20 UNL     1       1.262  -0.364  -1.985  1.00  0.00           H  
HETATM   65  H21 UNL     1       2.524  -3.650  -0.862  1.00  0.00           H  
HETATM   66  H22 UNL     1       4.884  -4.338  -1.070  1.00  0.00           H  
HETATM   67  H23 UNL     1       8.878  -2.539  -2.181  1.00  0.00           H  
HETATM   68  H24 UNL     1       7.699  -1.572  -3.146  1.00  0.00           H  
HETATM   69  H25 UNL     1       9.307   0.201  -2.452  1.00  0.00           H  
HETATM   70  H26 UNL     1       9.541   2.090  -0.839  1.00  0.00           H  
HETATM   71  H27 UNL     1       9.030   3.084   1.235  1.00  0.00           H  
HETATM   72  H28 UNL     1       7.889   3.050   3.414  1.00  0.00           H  
HETATM   73  H29 UNL     1       6.506   1.094   3.966  1.00  0.00           H  
HETATM   74  H30 UNL     1       6.257  -0.806   2.374  1.00  0.00           H  
HETATM   75  H31 UNL     1       5.878  -0.402  -2.243  1.00  0.00           H  
HETATM   76  H32 UNL     1       3.552   0.292  -2.036  1.00  0.00           H  
HETATM   77  H33 UNL     1      -0.525   0.524  -1.639  1.00  0.00           H  
HETATM   78  H34 UNL     1       0.049   1.548  -0.248  1.00  0.00           H  
HETATM   79  H35 UNL     1      -2.313   1.989  -0.873  1.00  0.00           H  
HETATM   80  H36 UNL     1      -2.109   1.399   0.803  1.00  0.00           H  
CONECT    1    2   45   46   47
CONECT    2    3
CONECT    3    4    4    5
CONECT    5    6    6    9
CONECT    6    7   48
CONECT    7    8    8
CONECT    8    9   18
CONECT    9   10
CONECT   10   11   49   50
CONECT   11   12   51   52
CONECT   12   13   13   17
CONECT   13   14   53
CONECT   14   15   15   54
CONECT   15   16   55
CONECT   16   17   17   56
CONECT   17   18
CONECT   18   19   19
CONECT   19   20   44
CONECT   20   21   57   58
CONECT   21   22   59   60
CONECT   22   23   43
CONECT   23   24   61   62
CONECT   24   25   63   64
CONECT   25   26   26   42
CONECT   26   27   65
CONECT   27   28   28   66
CONECT   28   29   41
CONECT   29   30
CONECT   30   31   67   68
CONECT   31   32   32   40
CONECT   32   33   69
CONECT   33   34   34   70
CONECT   34   35   39
CONECT   35   36   36   71
CONECT   36   37   72
CONECT   37   38   38   73
CONECT   38   39   74
CONECT   39   40   40
CONECT   41   42   42   75
CONECT   42   76
CONECT   43   44   77   78
CONECT   44   79   80
END

HMDB0253974
     RDKit          3D
Laniquidar
 80 86  0  0  0  0  0  0  0  0999 V2000
   -7.8399    5.3382    3.3048 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9490    4.6940    2.4139 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8657    3.2852    2.3112 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6316    2.6693    3.0604 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9271    2.6923    1.3730 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0666    3.4291    0.5311 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3485    2.5636   -0.2022 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7151    1.3611    0.1383 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6930    1.3953    1.1155 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3020    0.2987    1.7887 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9202   -0.8133    1.0615 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2477   -1.3614   -0.1304 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9708   -2.4157   -0.7006 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5764   -3.0283   -1.8695 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4174   -2.5969   -2.5277 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6901   -1.5814   -2.0106 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1151   -1.0024   -0.8414 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1994    0.0628   -0.3963 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9296   -0.0736   -0.5259 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1968   -1.2438   -0.9924 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1333   -1.5282    0.1526 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2480   -0.4146    0.2654 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.1475   -0.7964    0.1062 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4309   -1.2478   -1.3107 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8574   -1.6293   -1.4333 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2544   -2.9150   -1.1690 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5612   -3.3245   -1.2759 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5527   -2.4189   -1.6678 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8566   -2.8636   -1.7663 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.9088   -2.0152   -2.1474 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0157   -0.9142   -1.1618 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8001    0.1763   -1.4937 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9384    1.2262   -0.6143 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2874    1.1772    0.5967 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4192    2.2247    1.4841 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7909    2.2298    2.7095 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0147    1.1249    3.0109 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8717    0.0681    2.1348 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5024    0.0731    0.9159 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3928   -0.9406    0.0205 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.1572   -1.1292   -1.9336 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8248   -0.7294   -1.8198 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6110    0.6979   -0.5446 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0203    1.1225   -0.2432 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2069    6.0593    3.8984 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5768    5.9741    2.7673 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2901    4.6659    4.0348 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9949    4.4968    0.4847 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4704   -0.1696    2.4515 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0264    0.6310    2.5673 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9684   -1.6891    1.7894 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0130   -0.6238    0.8567 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8576   -2.7470   -0.2031 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1496   -3.8455   -2.2963 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0756   -3.0517   -3.4472 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8099   -1.1321   -2.5056 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6374   -1.1665   -1.9163 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7408   -2.2125   -0.9555 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7683   -1.6131    1.0552 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6568   -2.4841   -0.0499 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8053    0.0583    0.3552 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3759   -1.6096    0.8080 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7839   -2.0695   -1.6316 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2624   -0.3640   -1.9848 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5237   -3.6500   -0.8620 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8836   -4.3376   -1.0696 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8784   -2.5393   -2.1811 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6985   -1.5716   -3.1459 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3071    0.2015   -2.4516 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5410    2.0897   -0.8390 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0301    3.0842    1.2347 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8893    3.0503    3.4142 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5059    1.0941    3.9661 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2572   -0.8060    2.3737 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8775   -0.4021   -2.2426 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5516    0.2918   -2.0357 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5246    0.5243   -1.6389 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0487    1.5482   -0.2476 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3135    1.9893   -0.8729 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1094    1.3994    0.8033 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
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M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
11C-Laniquidar	MeSH

Chemical Formula

C₃₇H₃₆N₄O₃

Average Molecular Weight

584.72

Monoisotopic Molecular Weight

584.278741035

IUPAC Name

methyl 2-[1-(2-{4-[(quinolin-2-yl)methoxy]phenyl}ethyl)piperidin-4-ylidene]-4,7-diazatricyclo[8.4.0.0^{3,7}]tetradeca-1(14),3,5,10,12-pentaene-6-carboxylate

Traditional Name

methyl 2-(1-{2-[4-(quinolin-2-ylmethoxy)phenyl]ethyl}piperidin-4-ylidene)-4,7-diazatricyclo[8.4.0.0^{3,7}]tetradeca-1(14),3,5,10,12-pentaene-6-carboxylate

CAS Registry Number

Not Available

SMILES

COC(=O)C1=CN=C2N1CCC1=CC=CC=C1C2=C1CCN(CCC2=CC=C(OCC3=CC=C4C=CC=CC4=N3)C=C2)CC1

InChI Identifier

InChI=1S/C37H36N4O3/c1-43-37(42)34-24-38-36-35(32-8-4-2-6-27(32)19-23-41(34)36)29-17-21-40(22-18-29)20-16-26-10-14-31(15-11-26)44-25-30-13-12-28-7-3-5-9-33(28)39-30/h2-15,24H,16-23,25H2,1H3

InChI Key

TULGGJGJQXESOO-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as benzazepines. These are organic compounds containing a benzene ring fused to an azepine ring (unsaturated seven-membered heterocycle with one nitrogen atom replacing a carbon atom).

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Benzazepines

Sub Class

Not Available

Direct Parent

Benzazepines

Alternative Parents

Substituents

Benzazepine
Quinoline
Phenethylamine
Phenoxy compound
Phenol ether
Alkyl aryl ether
Azepine
Imidazole-4-carbonyl group
Aralkylamine
Benzenoid
Pyridine
Piperidine
Monocyclic benzene moiety
N-substituted imidazole
Methyl ester
Heteroaromatic compound
Azole
Imidazole
Tertiary aliphatic amine
Tertiary amine
Amino acid or derivatives
Carboxylic acid ester
Azacycle
Carboxylic acid derivative
Ether
Monocarboxylic acid or derivatives
Organooxygen compound
Organic oxygen compound
Organic nitrogen compound
Organopnictogen compound
Amine
Organic oxide
Organonitrogen compound
Hydrocarbon derivative
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)

Source

Exogenous

Exogenous (HMDB: HMDB0253974)

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	6.11	ALOGPS
logP	6.28	ChemAxon
logS	-6.1	ALOGPS
pKa (Strongest Basic)	8.11	ChemAxon
Physiological Charge	1	ChemAxon
Hydrogen Acceptor Count	5	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	69.48 Å²	ChemAxon
Rotatable Bond Count	8	ChemAxon
Refractivity	182.16 m³·mol⁻¹	ChemAxon
Polarizability	67.99 Å³	ChemAxon
Number of Rings	7	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]+	225.779	30932474
DeepCCS	[M-H]-	223.383	30932474
DeepCCS	[M-2H]-	256.312	30932474
DeepCCS	[M+Na]+	231.692	30932474
AllCCS	[M+H]+	244.3	32859911
AllCCS	[M+H-H2O]+	243.2	32859911
AllCCS	[M+NH4]+	245.2	32859911
AllCCS	[M+Na]+	245.4	32859911
AllCCS	[M-H]-	213.7	32859911
AllCCS	[M+Na-2H]-	214.8	32859911
AllCCS	[M+HCOO]-	216.2	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Laniquidar	COC(=O)C1=CN=C2N1CCC1=CC=CC=C1C2=C1CCN(CCC2=CC=C(OCC3=CC=C4C=CC=CC4=N3)C=C2)CC1	6493.6	Standard polar	33892256
Laniquidar	COC(=O)C1=CN=C2N1CCC1=CC=CC=C1C2=C1CCN(CCC2=CC=C(OCC3=CC=C4C=CC=CC4=N3)C=C2)CC1	4587.5	Standard non polar	33892256
Laniquidar	COC(=O)C1=CN=C2N1CCC1=CC=CC=C1C2=C1CCN(CCC2=CC=C(OCC3=CC=C4C=CC=CC4=N3)C=C2)CC1	5392.6	Semi standard non polar	33892256

Spectra

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Laniquidar 10V, Positive-QTOF	splash10-000i-0110090000-97ca886994aa0961e8f7	2017-07-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Laniquidar 20V, Positive-QTOF	splash10-0006-0933130000-30e52b1451dc3a3ff321	2017-07-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Laniquidar 40V, Positive-QTOF	splash10-0006-0941000000-a7e858be2030ce3f0847	2017-07-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Laniquidar 10V, Negative-QTOF	splash10-001i-0000290000-e3cb92f87e8f14ec0116	2017-07-26	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Laniquidar 20V, Negative-QTOF	splash10-01ox-0032940000-46cbf1fb9feef949175f	2017-07-26	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Laniquidar 40V, Negative-QTOF	splash10-0mvj-0849400000-36929bb76d3874500e20	2017-07-26	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Laniquidar 10V, Positive-QTOF	splash10-0f79-0000090000-5b52ada7bc0350799a40	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Laniquidar 20V, Positive-QTOF	splash10-000i-0100190000-50fe4b11eebb2ba64966	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Laniquidar 40V, Positive-QTOF	splash10-0006-0901220000-f10b54bf10b6e8f6c9a3	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Laniquidar 10V, Negative-QTOF	splash10-001i-0000090000-894d861fbf4f1c078771	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Laniquidar 20V, Negative-QTOF	splash10-001i-0007290000-b05af141df4d5ae75fe0	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Laniquidar 40V, Negative-QTOF	splash10-057l-0942150000-18c1a0b5c06860ef070d	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

DB12799

Phenol Explorer Compound ID

Not Available

FooDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

4953357

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Laniquidar

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 Laniquidar (HMDB0253974)

MOL for HMDB0253974 (Laniquidar)

3D MOL for HMDB0253974 (Laniquidar)

3D SDF for HMDB0253974 (Laniquidar)

3D-SDF for HMDB0253974 (Laniquidar)

PDB for HMDB0253974 (Laniquidar)

3D PDB for HMDB0253974 (Laniquidar)

SMILES for HMDB0253974 (Laniquidar)

INCHI for HMDB0253974 (Laniquidar)

Structure for HMDB0253974 (Laniquidar)

3D Structure for HMDB0253974 (Laniquidar)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

MS/MS Spectra