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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-09-11 14:23:34 UTC

Update Date

2021-09-26 23:09:20 UTC

HMDB ID

HMDB0254910

Secondary Accession Numbers

None

Metabolite Identification

Common Name

Mozavaptan

Description

N-{4-[5-(dimethylamino)-2,3,4,5-tetrahydro-1H-1-benzazepine-1-carbonyl]phenyl}-2-methylbenzamide belongs to the class of organic compounds known as benzanilides. These are aromatic compounds containing an anilide group in which the carboxamide group is substituted with a benzene ring. They have the general structure RNC(=O)R', where R,R'= benzene. N-{4-[5-(dimethylamino)-2,3,4,5-tetrahydro-1H-1-benzazepine-1-carbonyl]phenyl}-2-methylbenzamide is a very strong basic compound (based on its pKa). This compound has been identified in human blood as reported by (PMID: 31557052 ). Mozavaptan is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically Mozavaptan 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

  Mrv1572004221606542D          

 32 35  0  0  0  0            999 V2000
    6.2882   -4.2471    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0527    3.3865    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6596    3.0685    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4696   -4.3219    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6532   -3.5176    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5575    1.5066    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5575    0.6816    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7938    1.0941    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6813   -4.5650    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0485   -2.9564    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2720    1.9191    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2720    0.2691    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4358    1.8374    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8691   -2.0025    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8410   -0.9550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4739   -2.5636    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4458   -1.5162    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4358    0.3508    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0765   -4.0039    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0527   -1.1982    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2622   -2.3205    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2601   -3.1996    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9865    1.5066    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6315    2.0210    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9865    0.6816    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6553   -2.6384    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4479   -0.6370    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8670   -2.8816    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.4479    2.8253    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6315    0.1673    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.8389   -1.8341    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6596   -0.8802    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  5  4  2  0  0  0  0
  7  6  2  0  0  0  0
  9  4  1  0  0  0  0
 10  5  1  0  0  0  0
 11  6  1  0  0  0  0
 12  7  1  0  0  0  0
 13  8  1  0  0  0  0
 16 14  1  0  0  0  0
 17 15  2  0  0  0  0
 18  8  1  0  0  0  0
 19  1  1  0  0  0  0
 19  9  2  0  0  0  0
 20 14  2  0  0  0  0
 20 15  1  0  0  0  0
 21 16  2  0  0  0  0
 21 17  1  0  0  0  0
 22 10  2  0  0  0  0
 22 19  1  0  0  0  0
 23 11  2  0  0  0  0
 24 13  1  0  0  0  0
 24 23  1  0  0  0  0
 25 12  2  0  0  0  0
 25 23  1  0  0  0  0
 26 22  1  0  0  0  0
 27 20  1  0  0  0  0
 28 21  1  0  0  0  0
 28 26  1  0  0  0  0
 29  2  1  0  0  0  0
 29  3  1  0  0  0  0
 29 24  1  0  0  0  0
 30 18  1  0  0  0  0
 30 25  1  0  0  0  0
 30 27  1  0  0  0  0
 31 26  2  0  0  0  0
 32 27  2  0  0  0  0
M  END

HMDB0254910
     RDKit          3D
Mozavaptan
 61 64  0  0  0  0  0  0  0  0999 V2000
    7.5618    2.1191    0.2422 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8318    0.7473    0.7177 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1185    0.3008    0.8594 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3393   -0.9773    1.3023 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2855   -1.8086    1.6033 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9890   -1.3464    1.4561 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7464   -0.0747    1.0157 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3601    0.4171    0.8585 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1448    1.6023    1.1433 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3657   -0.4608    0.4025 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.9922   -0.1622    0.1935 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1662   -1.1755   -0.2642 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8152   -0.9414   -0.4881 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2139    0.2745   -0.2779 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1743    0.5981   -0.4426 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4412    1.8687   -0.3429 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2756   -0.2367   -0.6923 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2029   -1.6353   -0.3825 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5116   -2.2469    0.0780 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3562   -1.3128    0.8739 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4253   -0.6472    0.0670 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4332   -0.0113    0.8681 N   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1023   -1.0262    1.6565 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8749    0.9693    1.7745 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7885    0.2756   -0.8960 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7480    1.0625   -1.5397 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3662    1.9953   -2.4718 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0302    2.1508   -2.7695 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0683    1.3890   -2.1509 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4567    0.4326   -1.1945 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0713    1.2694    0.1809 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4233    1.0559    0.4100 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2181    2.7934    1.0738 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4955    2.5712   -0.1458 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8079    2.1488   -0.5814 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.9320    0.9835    0.6124 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3703   -1.3259    1.4128 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4132   -2.8224    1.9549 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1634   -2.0180    1.6989 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7103   -1.4600    0.1977 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5751   -2.1700   -0.4529 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2456   -1.7519   -0.8633 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8984   -2.1961   -1.2804 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5369   -1.7404    0.4990 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0790   -2.5172   -0.8378 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3154   -3.1506    0.6543 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7720   -1.8370    1.7368 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6734   -0.5126    1.2807 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9130   -1.4621   -0.5459 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9666   -1.9943    1.1355 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1820   -0.8028    1.7913 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5763   -1.0816    2.6522 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4634    1.9186    1.6186 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0231    0.6800    2.8518 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8149    1.2012    1.5703 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8129    0.9424   -1.3065 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1014    2.6270   -2.9919 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6761    2.8798   -3.5040 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0173    1.4820   -2.3772 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7051    2.2652    0.3801 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0161    1.8849    0.7664 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 15 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 22 24  1  0
 21 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  2  0
 28 29  1  0
 29 30  2  0
 14 31  1  0
 31 32  2  0
  7  2  1  0
 32 11  1  0
 30 17  1  0
 30 25  1  0
  1 33  1  0
  1 34  1  0
  1 35  1  0
  3 36  1  0
  4 37  1  0
  5 38  1  0
  6 39  1  0
 10 40  1  0
 12 41  1  0
 13 42  1  0
 18 43  1  0
 18 44  1  0
 19 45  1  0
 19 46  1  0
 20 47  1  0
 20 48  1  0
 21 49  1  0
 23 50  1  0
 23 51  1  0
 23 52  1  0
 24 53  1  0
 24 54  1  0
 24 55  1  0
 26 56  1  0
 27 57  1  0
 28 58  1  0
 29 59  1  0
 31 60  1  0
 32 61  1  0
M  END

  Mrv1572004221606542D          

 32 35  0  0  0  0            999 V2000
    6.2882   -4.2471    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0527    3.3865    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6596    3.0685    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4696   -4.3219    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6532   -3.5176    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5575    1.5066    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5575    0.6816    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7938    1.0941    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6813   -4.5650    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0485   -2.9564    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2720    1.9191    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2720    0.2691    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4358    1.8374    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8691   -2.0025    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8410   -0.9550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4739   -2.5636    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4458   -1.5162    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4358    0.3508    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0765   -4.0039    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0527   -1.1982    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2622   -2.3205    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2601   -3.1996    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9865    1.5066    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6315    2.0210    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9865    0.6816    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6553   -2.6384    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4479   -0.6370    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8670   -2.8816    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.4479    2.8253    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6315    0.1673    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.8389   -1.8341    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6596   -0.8802    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  5  4  2  0  0  0  0
  7  6  2  0  0  0  0
  9  4  1  0  0  0  0
 10  5  1  0  0  0  0
 11  6  1  0  0  0  0
 12  7  1  0  0  0  0
 13  8  1  0  0  0  0
 16 14  1  0  0  0  0
 17 15  2  0  0  0  0
 18  8  1  0  0  0  0
 19  1  1  0  0  0  0
 19  9  2  0  0  0  0
 20 14  2  0  0  0  0
 20 15  1  0  0  0  0
 21 16  2  0  0  0  0
 21 17  1  0  0  0  0
 22 10  2  0  0  0  0
 22 19  1  0  0  0  0
 23 11  2  0  0  0  0
 24 13  1  0  0  0  0
 24 23  1  0  0  0  0
 25 12  2  0  0  0  0
 25 23  1  0  0  0  0
 26 22  1  0  0  0  0
 27 20  1  0  0  0  0
 28 21  1  0  0  0  0
 28 26  1  0  0  0  0
 29  2  1  0  0  0  0
 29  3  1  0  0  0  0
 29 24  1  0  0  0  0
 30 18  1  0  0  0  0
 30 25  1  0  0  0  0
 30 27  1  0  0  0  0
 31 26  2  0  0  0  0
 32 27  2  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0254910

> <DATABASE_NAME>
hmdb

> <SMILES>
CN(C)C1CCCN(C(=O)C2=CC=C(NC(=O)C3=CC=CC=C3C)C=C2)C2=CC=CC=C12

> <INCHI_IDENTIFIER>
InChI=1S/C27H29N3O2/c1-19-9-4-5-10-22(19)26(31)28-21-16-14-20(15-17-21)27(32)30-18-8-13-24(29(2)3)23-11-6-7-12-25(23)30/h4-7,9-12,14-17,24H,8,13,18H2,1-3H3,(H,28,31)

> <INCHI_KEY>
WRNXUQJJCIZICJ-UHFFFAOYSA-N

> <FORMULA>
C27H29N3O2

> <MOLECULAR_WEIGHT>
427.548

> <EXACT_MASS>
427.225977186

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
61

> <JCHEM_AVERAGE_POLARIZABILITY>
48.23299424891991

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
N-{4-[5-(dimethylamino)-2,3,4,5-tetrahydro-1H-1-benzazepine-1-carbonyl]phenyl}-2-methylbenzamide

> <ALOGPS_LOGP>
4.26

> <JCHEM_LOGP>
4.941464189

> <ALOGPS_LOGS>
-5.25

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.826340992972682

> <JCHEM_PKA_STRONGEST_BASIC>
8.486484737283698

> <JCHEM_POLAR_SURFACE_AREA>
52.65

> <JCHEM_REFRACTIVITY>
131.036

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.43e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
mozavaptan

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0254910
     RDKit          3D
Mozavaptan
 61 64  0  0  0  0  0  0  0  0999 V2000
    7.5618    2.1191    0.2422 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8318    0.7473    0.7177 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1185    0.3008    0.8594 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3393   -0.9773    1.3023 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2855   -1.8086    1.6033 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9890   -1.3464    1.4561 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7464   -0.0747    1.0157 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3601    0.4171    0.8585 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1448    1.6023    1.1433 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3657   -0.4608    0.4025 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.9922   -0.1622    0.1935 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1662   -1.1755   -0.2642 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8152   -0.9414   -0.4881 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2139    0.2745   -0.2779 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1743    0.5981   -0.4426 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4412    1.8687   -0.3429 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2756   -0.2367   -0.6923 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2029   -1.6353   -0.3825 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5116   -2.2469    0.0780 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3562   -1.3128    0.8739 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4253   -0.6472    0.0670 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4332   -0.0113    0.8681 N   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1023   -1.0262    1.6565 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8749    0.9693    1.7745 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7885    0.2756   -0.8960 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7480    1.0625   -1.5397 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3662    1.9953   -2.4718 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0302    2.1508   -2.7695 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0683    1.3890   -2.1509 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4567    0.4326   -1.1945 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0713    1.2694    0.1809 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4233    1.0559    0.4100 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2181    2.7934    1.0738 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4955    2.5712   -0.1458 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8079    2.1488   -0.5814 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.9320    0.9835    0.6124 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3703   -1.3259    1.4128 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4132   -2.8224    1.9549 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1634   -2.0180    1.6989 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7103   -1.4600    0.1977 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5751   -2.1700   -0.4529 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2456   -1.7519   -0.8633 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8984   -2.1961   -1.2804 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5369   -1.7404    0.4990 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0790   -2.5172   -0.8378 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3154   -3.1506    0.6543 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7720   -1.8370    1.7368 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6734   -0.5126    1.2807 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9130   -1.4621   -0.5459 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9666   -1.9943    1.1355 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1820   -0.8028    1.7913 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5763   -1.0816    2.6522 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4634    1.9186    1.6186 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0231    0.6800    2.8518 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8149    1.2012    1.5703 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8129    0.9424   -1.3065 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1014    2.6270   -2.9919 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6761    2.8798   -3.5040 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0173    1.4820   -2.3772 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7051    2.2652    0.3801 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0161    1.8849    0.7664 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 15 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 22 24  1  0
 21 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  2  0
 28 29  1  0
 29 30  2  0
 14 31  1  0
 31 32  2  0
  7  2  1  0
 32 11  1  0
 30 17  1  0
 30 25  1  0
  1 33  1  0
  1 34  1  0
  1 35  1  0
  3 36  1  0
  4 37  1  0
  5 38  1  0
  6 39  1  0
 10 40  1  0
 12 41  1  0
 13 42  1  0
 18 43  1  0
 18 44  1  0
 19 45  1  0
 19 46  1  0
 20 47  1  0
 20 48  1  0
 21 49  1  0
 23 50  1  0
 23 51  1  0
 23 52  1  0
 24 53  1  0
 24 54  1  0
 24 55  1  0
 26 56  1  0
 27 57  1  0
 28 58  1  0
 29 59  1  0
 31 60  1  0
 32 61  1  0
M  END

HEADER    PROTEIN                                 22-APR-16   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   22-APR-16         0                                  
HETATM    1  C   UNK     0      11.738  -7.928   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       7.565   6.321   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       4.965   5.728   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      15.810  -8.067   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      16.153  -6.566   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       2.907   2.812   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       2.907   1.272   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       8.948   2.042   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      14.338  -8.521   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      15.024  -5.519   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       4.241   3.582   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       4.241   0.502   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       8.280   3.430   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       7.222  -3.738   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       9.037  -1.783   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       8.351  -4.785   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      10.166  -2.830   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       8.280   0.655   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      13.210  -7.474   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       7.565  -2.237   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       9.823  -4.332   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      13.552  -5.973   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       5.575   2.812   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       6.779   3.773   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       5.575   1.272   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      12.423  -4.925   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       6.436  -1.189   0.000  0.00  0.00           C+0
HETATM   28  N   UNK     0      10.952  -5.379   0.000  0.00  0.00           N+0
HETATM   29  N   UNK     0       6.436   5.274   0.000  0.00  0.00           N+0
HETATM   30  N   UNK     0       6.779   0.312   0.000  0.00  0.00           N+0
HETATM   31  O   UNK     0      12.766  -3.424   0.000  0.00  0.00           O+0
HETATM   32  O   UNK     0       4.965  -1.643   0.000  0.00  0.00           O+0
CONECT    1   19                                                            
CONECT    2   29                                                            
CONECT    3   29                                                            
CONECT    4    5    9                                                       
CONECT    5    4   10                                                       
CONECT    6    7   11                                                       
CONECT    7    6   12                                                       
CONECT    8   13   18                                                       
CONECT    9    4   19                                                       
CONECT   10    5   22                                                       
CONECT   11    6   23                                                       
CONECT   12    7   25                                                       
CONECT   13    8   24                                                       
CONECT   14   16   20                                                       
CONECT   15   17   20                                                       
CONECT   16   14   21                                                       
CONECT   17   15   21                                                       
CONECT   18    8   30                                                       
CONECT   19    1    9   22                                                  
CONECT   20   14   15   27                                                  
CONECT   21   16   17   28                                                  
CONECT   22   10   19   26                                                  
CONECT   23   11   24   25                                                  
CONECT   24   13   23   29                                                  
CONECT   25   12   23   30                                                  
CONECT   26   22   28   31                                                  
CONECT   27   20   30   32                                                  
CONECT   28   21   26                                                       
CONECT   29    2    3   24                                                  
CONECT   30   18   25   27                                                  
CONECT   31   26                                                            
CONECT   32   27                                                            
MASTER        0    0    0    0    0    0    0    0   32    0   70    0
END

COMPND    HMDB0254910
HETATM    1  C1  UNL     1       7.562   2.119   0.242  1.00  0.00           C  
HETATM    2  C2  UNL     1       7.832   0.747   0.718  1.00  0.00           C  
HETATM    3  C3  UNL     1       9.119   0.301   0.859  1.00  0.00           C  
HETATM    4  C4  UNL     1       9.339  -0.977   1.302  1.00  0.00           C  
HETATM    5  C5  UNL     1       8.285  -1.809   1.603  1.00  0.00           C  
HETATM    6  C6  UNL     1       6.989  -1.346   1.456  1.00  0.00           C  
HETATM    7  C7  UNL     1       6.746  -0.075   1.016  1.00  0.00           C  
HETATM    8  C8  UNL     1       5.360   0.417   0.859  1.00  0.00           C  
HETATM    9  O1  UNL     1       5.145   1.602   1.143  1.00  0.00           O  
HETATM   10  N1  UNL     1       4.366  -0.461   0.403  1.00  0.00           N  
HETATM   11  C9  UNL     1       2.992  -0.162   0.194  1.00  0.00           C  
HETATM   12  C10 UNL     1       2.166  -1.175  -0.264  1.00  0.00           C  
HETATM   13  C11 UNL     1       0.815  -0.941  -0.488  1.00  0.00           C  
HETATM   14  C12 UNL     1       0.214   0.274  -0.278  1.00  0.00           C  
HETATM   15  C13 UNL     1      -1.174   0.598  -0.443  1.00  0.00           C  
HETATM   16  O2  UNL     1      -1.441   1.869  -0.343  1.00  0.00           O  
HETATM   17  N2  UNL     1      -2.276  -0.237  -0.692  1.00  0.00           N  
HETATM   18  C14 UNL     1      -2.203  -1.635  -0.382  1.00  0.00           C  
HETATM   19  C15 UNL     1      -3.512  -2.247   0.078  1.00  0.00           C  
HETATM   20  C16 UNL     1      -4.356  -1.313   0.874  1.00  0.00           C  
HETATM   21  C17 UNL     1      -5.425  -0.647   0.067  1.00  0.00           C  
HETATM   22  N3  UNL     1      -6.433  -0.011   0.868  1.00  0.00           N  
HETATM   23  C18 UNL     1      -7.102  -1.026   1.656  1.00  0.00           C  
HETATM   24  C19 UNL     1      -5.875   0.969   1.775  1.00  0.00           C  
HETATM   25  C20 UNL     1      -4.789   0.276  -0.896  1.00  0.00           C  
HETATM   26  C21 UNL     1      -5.748   1.063  -1.540  1.00  0.00           C  
HETATM   27  C22 UNL     1      -5.366   1.995  -2.472  1.00  0.00           C  
HETATM   28  C23 UNL     1      -4.030   2.151  -2.770  1.00  0.00           C  
HETATM   29  C24 UNL     1      -3.068   1.389  -2.151  1.00  0.00           C  
HETATM   30  C25 UNL     1      -3.457   0.433  -1.195  1.00  0.00           C  
HETATM   31  C26 UNL     1       1.071   1.269   0.181  1.00  0.00           C  
HETATM   32  C27 UNL     1       2.423   1.056   0.410  1.00  0.00           C  
HETATM   33  H1  UNL     1       7.218   2.793   1.074  1.00  0.00           H  
HETATM   34  H2  UNL     1       8.496   2.571  -0.146  1.00  0.00           H  
HETATM   35  H3  UNL     1       6.808   2.149  -0.581  1.00  0.00           H  
HETATM   36  H4  UNL     1       9.932   0.983   0.612  1.00  0.00           H  
HETATM   37  H5  UNL     1      10.370  -1.326   1.413  1.00  0.00           H  
HETATM   38  H6  UNL     1       8.413  -2.822   1.955  1.00  0.00           H  
HETATM   39  H7  UNL     1       6.163  -2.018   1.699  1.00  0.00           H  
HETATM   40  H8  UNL     1       4.710  -1.460   0.198  1.00  0.00           H  
HETATM   41  H9  UNL     1       2.575  -2.170  -0.453  1.00  0.00           H  
HETATM   42  H10 UNL     1       0.246  -1.752  -0.863  1.00  0.00           H  
HETATM   43  H11 UNL     1      -1.898  -2.196  -1.280  1.00  0.00           H  
HETATM   44  H12 UNL     1      -1.537  -1.740   0.499  1.00  0.00           H  
HETATM   45  H13 UNL     1      -4.079  -2.517  -0.838  1.00  0.00           H  
HETATM   46  H14 UNL     1      -3.315  -3.151   0.654  1.00  0.00           H  
HETATM   47  H15 UNL     1      -4.772  -1.837   1.737  1.00  0.00           H  
HETATM   48  H16 UNL     1      -3.673  -0.513   1.281  1.00  0.00           H  
HETATM   49  H17 UNL     1      -5.913  -1.462  -0.546  1.00  0.00           H  
HETATM   50  H18 UNL     1      -6.967  -1.994   1.135  1.00  0.00           H  
HETATM   51  H19 UNL     1      -8.182  -0.803   1.791  1.00  0.00           H  
HETATM   52  H20 UNL     1      -6.576  -1.082   2.652  1.00  0.00           H  
HETATM   53  H21 UNL     1      -6.463   1.919   1.619  1.00  0.00           H  
HETATM   54  H22 UNL     1      -6.023   0.680   2.852  1.00  0.00           H  
HETATM   55  H23 UNL     1      -4.815   1.201   1.570  1.00  0.00           H  
HETATM   56  H24 UNL     1      -6.813   0.942  -1.307  1.00  0.00           H  
HETATM   57  H25 UNL     1      -6.101   2.627  -2.992  1.00  0.00           H  
HETATM   58  H26 UNL     1      -3.676   2.880  -3.504  1.00  0.00           H  
HETATM   59  H27 UNL     1      -2.017   1.482  -2.377  1.00  0.00           H  
HETATM   60  H28 UNL     1       0.705   2.265   0.380  1.00  0.00           H  
HETATM   61  H29 UNL     1       3.016   1.885   0.766  1.00  0.00           H  
CONECT    1    2   33   34   35
CONECT    2    3    3    7
CONECT    3    4   36
CONECT    4    5    5   37
CONECT    5    6   38
CONECT    6    7    7   39
CONECT    7    8
CONECT    8    9    9   10
CONECT   10   11   40
CONECT   11   12   12   32
CONECT   12   13   41
CONECT   13   14   14   42
CONECT   14   15   31
CONECT   15   16   16   17
CONECT   17   18   30
CONECT   18   19   43   44
CONECT   19   20   45   46
CONECT   20   21   47   48
CONECT   21   22   25   49
CONECT   22   23   24
CONECT   23   50   51   52
CONECT   24   53   54   55
CONECT   25   26   26   30
CONECT   26   27   56
CONECT   27   28   28   57
CONECT   28   29   58
CONECT   29   30   30   59
CONECT   31   32   32   60
CONECT   32   61
END

HMDB0254910
     RDKit          3D
Mozavaptan
 61 64  0  0  0  0  0  0  0  0999 V2000
    7.5618    2.1191    0.2422 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8318    0.7473    0.7177 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1185    0.3008    0.8594 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3393   -0.9773    1.3023 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2855   -1.8086    1.6033 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9890   -1.3464    1.4561 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7464   -0.0747    1.0157 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3601    0.4171    0.8585 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1448    1.6023    1.1433 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3657   -0.4608    0.4025 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.9922   -0.1622    0.1935 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1662   -1.1755   -0.2642 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8152   -0.9414   -0.4881 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2139    0.2745   -0.2779 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1743    0.5981   -0.4426 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4412    1.8687   -0.3429 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2756   -0.2367   -0.6923 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2029   -1.6353   -0.3825 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5116   -2.2469    0.0780 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3562   -1.3128    0.8739 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4253   -0.6472    0.0670 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4332   -0.0113    0.8681 N   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1023   -1.0262    1.6565 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8749    0.9693    1.7745 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7885    0.2756   -0.8960 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7480    1.0625   -1.5397 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3662    1.9953   -2.4718 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0302    2.1508   -2.7695 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0683    1.3890   -2.1509 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4567    0.4326   -1.1945 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0713    1.2694    0.1809 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4233    1.0559    0.4100 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2181    2.7934    1.0738 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4955    2.5712   -0.1458 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8079    2.1488   -0.5814 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.9320    0.9835    0.6124 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3703   -1.3259    1.4128 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4132   -2.8224    1.9549 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1634   -2.0180    1.6989 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7103   -1.4600    0.1977 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5751   -2.1700   -0.4529 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2456   -1.7519   -0.8633 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8984   -2.1961   -1.2804 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5369   -1.7404    0.4990 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0790   -2.5172   -0.8378 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3154   -3.1506    0.6543 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7720   -1.8370    1.7368 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6734   -0.5126    1.2807 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9130   -1.4621   -0.5459 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9666   -1.9943    1.1355 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1820   -0.8028    1.7913 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5763   -1.0816    2.6522 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4634    1.9186    1.6186 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0231    0.6800    2.8518 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8149    1.2012    1.5703 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8129    0.9424   -1.3065 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1014    2.6270   -2.9919 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6761    2.8798   -3.5040 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0173    1.4820   -2.3772 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7051    2.2652    0.3801 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0161    1.8849    0.7664 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
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 15 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 22 24  1  0
 21 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  2  0
 28 29  1  0
 29 30  2  0
 14 31  1  0
 31 32  2  0
  7  2  1  0
 32 11  1  0
 30 17  1  0
 30 25  1  0
  1 33  1  0
  1 34  1  0
  1 35  1  0
  3 36  1  0
  4 37  1  0
  5 38  1  0
  6 39  1  0
 10 40  1  0
 12 41  1  0
 13 42  1  0
 18 43  1  0
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 20 47  1  0
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 21 49  1  0
 23 50  1  0
 23 51  1  0
 23 52  1  0
 24 53  1  0
 24 54  1  0
 24 55  1  0
 26 56  1  0
 27 57  1  0
 28 58  1  0
 29 59  1  0
 31 60  1  0
 32 61  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
Physuline	MeSH
5-dimethylamino-1-(4-(2-methylbenzoylamino)Benzoyl)-2,3,4,5-tetrahydro-1H-benzazepine	MeSH
Mozavaptan	MeSH

Chemical Formula

C₂₇H₂₉N₃O₂

Average Molecular Weight

427.548

Monoisotopic Molecular Weight

427.225977186

IUPAC Name

N-{4-[5-(dimethylamino)-2,3,4,5-tetrahydro-1H-1-benzazepine-1-carbonyl]phenyl}-2-methylbenzamide

Traditional Name

mozavaptan

CAS Registry Number

Not Available

SMILES

CN(C)C1CCCN(C(=O)C2=CC=C(NC(=O)C3=CC=CC=C3C)C=C2)C2=CC=CC=C12

InChI Identifier

InChI=1S/C27H29N3O2/c1-19-9-4-5-10-22(19)26(31)28-21-16-14-20(15-17-21)27(32)30-18-8-13-24(29(2)3)23-11-6-7-12-25(23)30/h4-7,9-12,14-17,24H,8,13,18H2,1-3H3,(H,28,31)

InChI Key

WRNXUQJJCIZICJ-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as benzanilides. These are aromatic compounds containing an anilide group in which the carboxamide group is substituted with a benzene ring. They have the general structure RNC(=O)R', where R,R'= benzene.

Kingdom

Organic compounds

Super Class

Benzenoids

Class

Benzene and substituted derivatives

Sub Class

Anilides

Direct Parent

Benzanilides

Alternative Parents

Substituents

Benzanilide
Benzazepine
Benzamide
Benzoic acid or derivatives
O-toluamide
Toluamide
Benzoyl
Azepine
Toluene
Aralkylamine
Tertiary carboxylic acid amide
Amino acid or derivatives
Carboxamide group
Secondary carboxylic acid amide
Tertiary amine
Tertiary aliphatic amine
Carboxylic acid derivative
Organoheterocyclic compound
Azacycle
Organooxygen compound
Organonitrogen compound
Hydrocarbon derivative
Organic oxide
Organopnictogen compound
Organic nitrogen compound
Amine
Organic oxygen 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)

Source

Exogenous

Exogenous (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	4.26	ALOGPS
logP	4.94	ChemAxon
logS	-5.2	ALOGPS
pKa (Strongest Acidic)	13.83	ChemAxon
pKa (Strongest Basic)	8.49	ChemAxon
Physiological Charge	1	ChemAxon
Hydrogen Acceptor Count	3	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	52.65 Å²	ChemAxon
Rotatable Bond Count	4	ChemAxon
Refractivity	131.04 m³·mol⁻¹	ChemAxon
Polarizability	48.23 Å³	ChemAxon
Number of Rings	4	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DeepCCS	[M-2H]-	237.452	30932474
DeepCCS	[M+Na]+	212.681	30932474
AllCCS	[M+H]+	208.7	32859911
AllCCS	[M+H-H2O]+	206.3	32859911
AllCCS	[M+NH4]+	210.9	32859911
AllCCS	[M+Na]+	211.5	32859911
AllCCS	[M-H]-	205.9	32859911
AllCCS	[M+Na-2H]-	206.3	32859911
AllCCS	[M+HCOO]-	207.0	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Mozavaptan	CN(C)C1CCCN(C(=O)C2=CC=C(NC(=O)C3=CC=CC=C3C)C=C2)C2=CC=CC=C12	4753.3	Standard polar	33892256
Mozavaptan	CN(C)C1CCCN(C(=O)C2=CC=C(NC(=O)C3=CC=CC=C3C)C=C2)C2=CC=CC=C12	3739.3	Standard non polar	33892256
Mozavaptan	CN(C)C1CCCN(C(=O)C2=CC=C(NC(=O)C3=CC=CC=C3C)C=C2)C2=CC=CC=C12	3783.3	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Mozavaptan,1TMS,isomer #1	CC1=CC=CC=C1C(=O)N(C1=CC=C(C(=O)N2CCCC(N(C)C)C3=CC=CC=C32)C=C1)[Si](C)(C)C	3496.1	Semi standard non polar	33892256
Mozavaptan,1TMS,isomer #1	CC1=CC=CC=C1C(=O)N(C1=CC=C(C(=O)N2CCCC(N(C)C)C3=CC=CC=C32)C=C1)[Si](C)(C)C	3293.9	Standard non polar	33892256
Mozavaptan,1TMS,isomer #1	CC1=CC=CC=C1C(=O)N(C1=CC=C(C(=O)N2CCCC(N(C)C)C3=CC=CC=C32)C=C1)[Si](C)(C)C	4436.1	Standard polar	33892256
Mozavaptan,1TBDMS,isomer #1	CC1=CC=CC=C1C(=O)N(C1=CC=C(C(=O)N2CCCC(N(C)C)C3=CC=CC=C32)C=C1)[Si](C)(C)C(C)(C)C	3733.3	Semi standard non polar	33892256
Mozavaptan,1TBDMS,isomer #1	CC1=CC=CC=C1C(=O)N(C1=CC=C(C(=O)N2CCCC(N(C)C)C3=CC=CC=C32)C=C1)[Si](C)(C)C(C)(C)C	3500.7	Standard non polar	33892256
Mozavaptan,1TBDMS,isomer #1	CC1=CC=CC=C1C(=O)N(C1=CC=C(C(=O)N2CCCC(N(C)C)C3=CC=CC=C32)C=C1)[Si](C)(C)C(C)(C)C	4475.8	Standard polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - Mozavaptan GC-MS (Non-derivatized) - 70eV, Positive	splash10-00kr-0952200000-77854e272bd039bdebe2	2021-09-23	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Mozavaptan GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Mozavaptan 10V, Positive-QTOF	splash10-004i-0422900000-9971438643dc46cf3138	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Mozavaptan 20V, Positive-QTOF	splash10-014i-0941200000-8efa0a1720af95787b8d	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Mozavaptan 40V, Positive-QTOF	splash10-014i-6920000000-ff6d7c5f12e18da758b3	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Mozavaptan 10V, Negative-QTOF	splash10-004i-0001900000-59b962e0700e0fa85546	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Mozavaptan 20V, Negative-QTOF	splash10-004i-3443900000-9ba20db0c16bcd02e106	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Mozavaptan 40V, Negative-QTOF	splash10-0006-8932000000-e0129717c923b5dcb6e7	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Mozavaptan 10V, Positive-QTOF	splash10-004i-0000900000-e4254f70aad64fdb0e98	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Mozavaptan 20V, Positive-QTOF	splash10-00ou-5812900000-c0913e3276531b5d680a	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Mozavaptan 40V, Positive-QTOF	splash10-0006-9200000000-67258c2e287d7235cf17	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Mozavaptan 10V, Negative-QTOF	splash10-004i-1000900000-4aae4df3bccbbcfbd36c	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Mozavaptan 20V, Negative-QTOF	splash10-002f-8112900000-0d7b4391f2c39c36b07f	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Mozavaptan 40V, Negative-QTOF	splash10-0006-9523200000-b95ed9638472b8be7d19	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

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

Not Available

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

119369

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 Mozavaptan (HMDB0254910)

MOL for HMDB0254910 (Mozavaptan)

3D MOL for HMDB0254910 (Mozavaptan)

3D SDF for HMDB0254910 (Mozavaptan)

3D-SDF for HMDB0254910 (Mozavaptan)

PDB for HMDB0254910 (Mozavaptan)

3D PDB for HMDB0254910 (Mozavaptan)

SMILES for HMDB0254910 (Mozavaptan)

INCHI for HMDB0254910 (Mozavaptan)

Structure for HMDB0254910 (Mozavaptan)

3D Structure for HMDB0254910 (Mozavaptan)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra