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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-09-11 16:27:14 UTC

Update Date

2021-09-26 23:11:37 UTC

HMDB ID

HMDB0256143

Secondary Accession Numbers

None

Metabolite Identification

Common Name

Pavinetant

Description

3-methanesulfonamido-2-phenyl-N-(1-phenylpropyl)quinoline-4-carboximidic acid belongs to the class of organic compounds known as phenylquinolines. These are heterocyclic compounds containing a quinoline moiety substituted with a phenyl group. Based on a literature review very few articles have been published on 3-methanesulfonamido-2-phenyl-N-(1-phenylpropyl)quinoline-4-carboximidic acid. This compound has been identified in human blood as reported by (PMID: 31557052 ). Pavinetant is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically Pavinetant 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


  Mrv1652309112118272D          

 33 36  0  0  0  0            999 V2000
    1.4289   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -2.8875    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -2.8875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.6500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -2.4750    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8250   -2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250   -2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -3.3000    0.0000 C   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  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  4  9  1  0  0  0  0
  3 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 11 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 17 22  1  0  0  0  0
 13 22  1  0  0  0  0
 15 23  1  0  0  0  0
 23 24  2  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 26 27  1  0  0  0  0
 27 28  2  0  0  0  0
 23 28  1  0  0  0  0
 14 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  2  0  0  0  0
 30 32  2  0  0  0  0
 30 33  1  0  0  0  0
M  END

HMDB0256143
     RDKit          3D
Pavinetant
 58 61  0  0  0  0  0  0  0  0999 V2000
    4.8632    1.7568    2.3102 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6852    0.8449    2.2968 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0708    0.6794    0.9311 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9128   -0.2706    1.1528 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.6400    0.1218    0.7742 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6831    1.3513    0.2342 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6729   -0.3892    0.7856 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6936    0.3302    0.1310 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4112    1.5136   -0.6196 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0559    1.5490   -2.2857 S   0  0  0  0  0  6  0  0  0  0  0  0
   -2.4005    0.9360   -3.2809 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7711    2.9481   -2.7450 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1579    0.7253   -2.6562 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0094   -0.0601    0.1458 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0889    0.6485   -0.5235 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9634   -0.0685   -1.3060 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0188    0.5086   -1.9604 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2489    1.8609   -1.8564 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3877    2.6053   -1.0776 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3139    1.9908   -0.4170 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3466   -1.1913    0.8184 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4337   -1.9171    1.4562 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8858   -3.0357    2.1178 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9722   -3.7975    2.8010 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6552   -3.4422    2.8147 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2417   -2.3157    2.1399 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0924   -1.5110    1.4381 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9953   -0.0322   -0.0090 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4551    0.6921   -1.1143 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3009    0.0672   -1.9795 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7204   -1.2442   -1.8108 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2715   -1.9636   -0.7242 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4032   -1.3313    0.1696 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7760    1.1545    2.5105 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7750    2.4759    3.1346 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9473    2.3411    1.3713 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9638   -0.1709    2.6939 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8773    1.2918    2.9380 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7170    1.6201    0.5210 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2718   -1.1311    1.5663 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4093    2.4215   -0.1000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6293   -0.0940   -3.0018 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1091    0.9096   -4.3631 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2860    1.5854   -3.1346 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8126   -1.1290   -1.4094 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6774   -0.1168   -2.5671 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0946    2.3390   -2.3778 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5678    3.6706   -0.9948 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6984    2.6380    0.1771 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9373   -3.3187    2.1068 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2720   -4.7013    3.3476 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1033   -4.0130    3.3415 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7756   -2.0271    2.1631 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1213    1.7296   -1.2449 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6856    0.5932   -2.8567 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3909   -1.7459   -2.4931 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5567   -2.9938   -0.5270 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0369   -1.8884    1.0476 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 10 12  2  0
 10 13  2  0
  8 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  2  0
 14 21  2  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  2  0
  3 28  1  0
 28 29  2  0
 29 30  1  0
 30 31  2  0
 31 32  1  0
 32 33  2  0
 27  7  1  0
 33 28  1  0
 20 15  1  0
 27 22  1  0
  1 34  1  0
  1 35  1  0
  1 36  1  0
  2 37  1  0
  2 38  1  0
  3 39  1  0
  4 40  1  0
  9 41  1  0
 11 42  1  0
 11 43  1  0
 11 44  1  0
 16 45  1  0
 17 46  1  0
 18 47  1  0
 19 48  1  0
 20 49  1  0
 23 50  1  0
 24 51  1  0
 25 52  1  0
 26 53  1  0
 29 54  1  0
 30 55  1  0
 31 56  1  0
 32 57  1  0
 33 58  1  0
M  END


  Mrv1652309112118272D          

 33 36  0  0  0  0            999 V2000
    1.4289   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -2.8875    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -2.8875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.6500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -2.4750    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8250   -2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250   -2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -3.3000    0.0000 C   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  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  4  9  1  0  0  0  0
  3 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 11 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 17 22  1  0  0  0  0
 13 22  1  0  0  0  0
 15 23  1  0  0  0  0
 23 24  2  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 26 27  1  0  0  0  0
 27 28  2  0  0  0  0
 23 28  1  0  0  0  0
 14 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  2  0  0  0  0
 30 32  2  0  0  0  0
 30 33  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0256143

> <DATABASE_NAME>
hmdb

> <SMILES>
CCC(NC(=O)C1=C(NS(C)(=O)=O)C(=NC2=CC=CC=C12)C1=CC=CC=C1)C1=CC=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C26H25N3O3S/c1-3-21(18-12-6-4-7-13-18)28-26(30)23-20-16-10-11-17-22(20)27-24(19-14-8-5-9-15-19)25(23)29-33(2,31)32/h4-17,21,29H,3H2,1-2H3,(H,28,30)

> <INCHI_KEY>
QYTBBBAHNIWFOD-UHFFFAOYSA-N

> <FORMULA>
C26H25N3O3S

> <MOLECULAR_WEIGHT>
459.56

> <EXACT_MASS>
459.161662851

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
58

> <JCHEM_AVERAGE_POLARIZABILITY>
48.81260264554642

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
3-methanesulfonamido-2-phenyl-N-(1-phenylpropyl)quinoline-4-carboxamide

> <ALOGPS_LOGP>
4.52

> <JCHEM_LOGP>
4.275002238333332

> <ALOGPS_LOGS>
-6.03

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
14.93014463532747

> <JCHEM_PKA_STRONGEST_ACIDIC>
5.3604830086896245

> <JCHEM_PKA_STRONGEST_BASIC>
0.4348562296134052

> <JCHEM_POLAR_SURFACE_AREA>
88.16

> <JCHEM_REFRACTIVITY>
128.9572

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.33e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3-methanesulfonamido-2-phenyl-N-(1-phenylpropyl)quinoline-4-carboxamide

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0256143
     RDKit          3D
Pavinetant
 58 61  0  0  0  0  0  0  0  0999 V2000
    4.8632    1.7568    2.3102 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6852    0.8449    2.2968 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0708    0.6794    0.9311 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9128   -0.2706    1.1528 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.6400    0.1218    0.7742 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6831    1.3513    0.2342 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6729   -0.3892    0.7856 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6936    0.3302    0.1310 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4112    1.5136   -0.6196 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0559    1.5490   -2.2857 S   0  0  0  0  0  6  0  0  0  0  0  0
   -2.4005    0.9360   -3.2809 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7711    2.9481   -2.7450 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1579    0.7253   -2.6562 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0094   -0.0601    0.1458 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0889    0.6485   -0.5235 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9634   -0.0685   -1.3060 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0188    0.5086   -1.9604 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2489    1.8609   -1.8564 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3877    2.6053   -1.0776 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3139    1.9908   -0.4170 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3466   -1.1913    0.8184 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4337   -1.9171    1.4562 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8858   -3.0357    2.1178 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9722   -3.7975    2.8010 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6552   -3.4422    2.8147 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2417   -2.3157    2.1399 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0924   -1.5110    1.4381 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9953   -0.0322   -0.0090 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4551    0.6921   -1.1143 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3009    0.0672   -1.9795 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7204   -1.2442   -1.8108 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2715   -1.9636   -0.7242 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4032   -1.3313    0.1696 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7760    1.1545    2.5105 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7750    2.4759    3.1346 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9473    2.3411    1.3713 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9638   -0.1709    2.6939 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8773    1.2918    2.9380 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7170    1.6201    0.5210 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2718   -1.1311    1.5663 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4093    2.4215   -0.1000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6293   -0.0940   -3.0018 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1091    0.9096   -4.3631 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2860    1.5854   -3.1346 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8126   -1.1290   -1.4094 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6774   -0.1168   -2.5671 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0946    2.3390   -2.3778 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5678    3.6706   -0.9948 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6984    2.6380    0.1771 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9373   -3.3187    2.1068 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2720   -4.7013    3.3476 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1033   -4.0130    3.3415 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7756   -2.0271    2.1631 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1213    1.7296   -1.2449 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6856    0.5932   -2.8567 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3909   -1.7459   -2.4931 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5567   -2.9938   -0.5270 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0369   -1.8884    1.0476 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 10 12  2  0
 10 13  2  0
  8 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  2  0
 14 21  2  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  2  0
  3 28  1  0
 28 29  2  0
 29 30  1  0
 30 31  2  0
 31 32  1  0
 32 33  2  0
 27  7  1  0
 33 28  1  0
 20 15  1  0
 27 22  1  0
  1 34  1  0
  1 35  1  0
  1 36  1  0
  2 37  1  0
  2 38  1  0
  3 39  1  0
  4 40  1  0
  9 41  1  0
 11 42  1  0
 11 43  1  0
 11 44  1  0
 16 45  1  0
 17 46  1  0
 18 47  1  0
 19 48  1  0
 20 49  1  0
 23 50  1  0
 24 51  1  0
 25 52  1  0
 26 53  1  0
 29 54  1  0
 30 55  1  0
 31 56  1  0
 32 57  1  0
 33 58  1  0
M  END

HEADER    PROTEIN                                 11-SEP-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   11-SEP-21         0                                  
HETATM    1  C   UNK     0       2.667  -9.240   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       2.667  -7.700   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       4.001  -6.930   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       5.335  -7.700   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       6.668  -6.930   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       8.002  -7.700   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       8.002  -9.240   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       6.668 -10.010   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       5.335  -9.240   0.000  0.00  0.00           C+0
HETATM   10  N   UNK     0       4.001  -5.390   0.000  0.00  0.00           N+0
HETATM   11  C   UNK     0       2.667  -4.620   0.000  0.00  0.00           C+0
HETATM   12  O   UNK     0       1.334  -5.390   0.000  0.00  0.00           O+0
HETATM   13  C   UNK     0       2.667  -3.080   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       1.334  -2.310   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       1.334  -0.770   0.000  0.00  0.00           C+0
HETATM   16  N   UNK     0       2.667   0.000   0.000  0.00  0.00           N+0
HETATM   17  C   UNK     0       4.001  -0.770   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       5.335   0.000   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       6.668  -0.770   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       6.668  -2.310   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       5.335  -3.080   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       4.001  -2.310   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      -1.334  -0.770   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      -2.667   0.000   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      -2.667   1.540   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      -1.334   2.310   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       0.000   1.540   0.000  0.00  0.00           C+0
HETATM   29  N   UNK     0       0.000  -3.080   0.000  0.00  0.00           N+0
HETATM   30  S   UNK     0       0.000  -4.620   0.000  0.00  0.00           S+0
HETATM   31  O   UNK     0      -1.540  -4.620   0.000  0.00  0.00           O+0
HETATM   32  O   UNK     0       1.540  -4.620   0.000  0.00  0.00           O+0
HETATM   33  C   UNK     0       0.000  -6.160   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4   10                                                  
CONECT    4    3    5    9                                                  
CONECT    5    4    6                                                       
CONECT    6    5    7                                                       
CONECT    7    6    8                                                       
CONECT    8    7    9                                                       
CONECT    9    8    4                                                       
CONECT   10    3   11                                                       
CONECT   11   10   12   13                                                  
CONECT   12   11                                                            
CONECT   13   11   14   22                                                  
CONECT   14   13   15   29                                                  
CONECT   15   14   16   23                                                  
CONECT   16   15   17                                                       
CONECT   17   16   18   22                                                  
CONECT   18   17   19                                                       
CONECT   19   18   20                                                       
CONECT   20   19   21                                                       
CONECT   21   20   22                                                       
CONECT   22   21   17   13                                                  
CONECT   23   15   24   28                                                  
CONECT   24   23   25                                                       
CONECT   25   24   26                                                       
CONECT   26   25   27                                                       
CONECT   27   26   28                                                       
CONECT   28   27   23                                                       
CONECT   29   14   30                                                       
CONECT   30   29   31   32   33                                             
CONECT   31   30                                                            
CONECT   32   30                                                            
CONECT   33   30                                                            
MASTER        0    0    0    0    0    0    0    0   33    0   72    0
END

COMPND    HMDB0256143
HETATM    1  C1  UNL     1       4.863   1.757   2.310  1.00  0.00           C  
HETATM    2  C2  UNL     1       3.685   0.845   2.297  1.00  0.00           C  
HETATM    3  C3  UNL     1       3.071   0.679   0.931  1.00  0.00           C  
HETATM    4  N1  UNL     1       1.913  -0.271   1.153  1.00  0.00           N  
HETATM    5  C4  UNL     1       0.640   0.122   0.774  1.00  0.00           C  
HETATM    6  O1  UNL     1       0.683   1.351   0.234  1.00  0.00           O  
HETATM    7  C5  UNL     1      -0.673  -0.389   0.786  1.00  0.00           C  
HETATM    8  C6  UNL     1      -1.694   0.330   0.131  1.00  0.00           C  
HETATM    9  N2  UNL     1      -1.411   1.514  -0.620  1.00  0.00           N  
HETATM   10  S1  UNL     1      -1.056   1.549  -2.286  1.00  0.00           S  
HETATM   11  C7  UNL     1      -2.400   0.936  -3.281  1.00  0.00           C  
HETATM   12  O2  UNL     1      -0.771   2.948  -2.745  1.00  0.00           O  
HETATM   13  O3  UNL     1       0.158   0.725  -2.656  1.00  0.00           O  
HETATM   14  C8  UNL     1      -3.009  -0.060   0.146  1.00  0.00           C  
HETATM   15  C9  UNL     1      -4.089   0.648  -0.523  1.00  0.00           C  
HETATM   16  C10 UNL     1      -4.963  -0.068  -1.306  1.00  0.00           C  
HETATM   17  C11 UNL     1      -6.019   0.509  -1.960  1.00  0.00           C  
HETATM   18  C12 UNL     1      -6.249   1.861  -1.856  1.00  0.00           C  
HETATM   19  C13 UNL     1      -5.388   2.605  -1.078  1.00  0.00           C  
HETATM   20  C14 UNL     1      -4.314   1.991  -0.417  1.00  0.00           C  
HETATM   21  N3  UNL     1      -3.347  -1.191   0.818  1.00  0.00           N  
HETATM   22  C15 UNL     1      -2.434  -1.917   1.456  1.00  0.00           C  
HETATM   23  C16 UNL     1      -2.886  -3.036   2.118  1.00  0.00           C  
HETATM   24  C17 UNL     1      -1.972  -3.798   2.801  1.00  0.00           C  
HETATM   25  C18 UNL     1      -0.655  -3.442   2.815  1.00  0.00           C  
HETATM   26  C19 UNL     1      -0.242  -2.316   2.140  1.00  0.00           C  
HETATM   27  C20 UNL     1      -1.092  -1.511   1.438  1.00  0.00           C  
HETATM   28  C21 UNL     1       3.995  -0.032  -0.009  1.00  0.00           C  
HETATM   29  C22 UNL     1       4.455   0.692  -1.114  1.00  0.00           C  
HETATM   30  C23 UNL     1       5.301   0.067  -1.980  1.00  0.00           C  
HETATM   31  C24 UNL     1       5.720  -1.244  -1.811  1.00  0.00           C  
HETATM   32  C25 UNL     1       5.271  -1.964  -0.724  1.00  0.00           C  
HETATM   33  C26 UNL     1       4.403  -1.331   0.170  1.00  0.00           C  
HETATM   34  H1  UNL     1       5.776   1.154   2.511  1.00  0.00           H  
HETATM   35  H2  UNL     1       4.775   2.476   3.135  1.00  0.00           H  
HETATM   36  H3  UNL     1       4.947   2.341   1.371  1.00  0.00           H  
HETATM   37  H4  UNL     1       3.964  -0.171   2.694  1.00  0.00           H  
HETATM   38  H5  UNL     1       2.877   1.292   2.938  1.00  0.00           H  
HETATM   39  H6  UNL     1       2.717   1.620   0.521  1.00  0.00           H  
HETATM   40  H7  UNL     1       2.272  -1.131   1.566  1.00  0.00           H  
HETATM   41  H8  UNL     1      -1.409   2.422  -0.100  1.00  0.00           H  
HETATM   42  H9  UNL     1      -2.629  -0.094  -3.002  1.00  0.00           H  
HETATM   43  H10 UNL     1      -2.109   0.910  -4.363  1.00  0.00           H  
HETATM   44  H11 UNL     1      -3.286   1.585  -3.135  1.00  0.00           H  
HETATM   45  H12 UNL     1      -4.813  -1.129  -1.409  1.00  0.00           H  
HETATM   46  H13 UNL     1      -6.677  -0.117  -2.567  1.00  0.00           H  
HETATM   47  H14 UNL     1      -7.095   2.339  -2.378  1.00  0.00           H  
HETATM   48  H15 UNL     1      -5.568   3.671  -0.995  1.00  0.00           H  
HETATM   49  H16 UNL     1      -3.698   2.638   0.177  1.00  0.00           H  
HETATM   50  H17 UNL     1      -3.937  -3.319   2.107  1.00  0.00           H  
HETATM   51  H18 UNL     1      -2.272  -4.701   3.348  1.00  0.00           H  
HETATM   52  H19 UNL     1       0.103  -4.013   3.341  1.00  0.00           H  
HETATM   53  H20 UNL     1       0.776  -2.027   2.163  1.00  0.00           H  
HETATM   54  H21 UNL     1       4.121   1.730  -1.245  1.00  0.00           H  
HETATM   55  H22 UNL     1       5.686   0.593  -2.857  1.00  0.00           H  
HETATM   56  H23 UNL     1       6.391  -1.746  -2.493  1.00  0.00           H  
HETATM   57  H24 UNL     1       5.557  -2.994  -0.527  1.00  0.00           H  
HETATM   58  H25 UNL     1       4.037  -1.888   1.048  1.00  0.00           H  
CONECT    1    2   34   35   36
CONECT    2    3   37   38
CONECT    3    4   28   39
CONECT    4    5   40
CONECT    5    6    6    7
CONECT    7    8    8   27
CONECT    8    9   14
CONECT    9   10   41
CONECT   10   11   12   12   13
CONECT   10   13
CONECT   11   42   43   44
CONECT   14   15   21   21
CONECT   15   16   16   20
CONECT   16   17   45
CONECT   17   18   18   46
CONECT   18   19   47
CONECT   19   20   20   48
CONECT   20   49
CONECT   21   22
CONECT   22   23   23   27
CONECT   23   24   50
CONECT   24   25   25   51
CONECT   25   26   52
CONECT   26   27   27   53
CONECT   28   29   29   33
CONECT   29   30   54
CONECT   30   31   31   55
CONECT   31   32   56
CONECT   32   33   33   57
CONECT   33   58
END

HMDB0256143
     RDKit          3D
Pavinetant
 58 61  0  0  0  0  0  0  0  0999 V2000
    4.8632    1.7568    2.3102 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6852    0.8449    2.2968 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0708    0.6794    0.9311 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9128   -0.2706    1.1528 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.6400    0.1218    0.7742 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6831    1.3513    0.2342 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6729   -0.3892    0.7856 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6936    0.3302    0.1310 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4112    1.5136   -0.6196 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0559    1.5490   -2.2857 S   0  0  0  0  0  6  0  0  0  0  0  0
   -2.4005    0.9360   -3.2809 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7711    2.9481   -2.7450 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1579    0.7253   -2.6562 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0094   -0.0601    0.1458 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0889    0.6485   -0.5235 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9634   -0.0685   -1.3060 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0188    0.5086   -1.9604 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2489    1.8609   -1.8564 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3877    2.6053   -1.0776 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3139    1.9908   -0.4170 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3466   -1.1913    0.8184 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4337   -1.9171    1.4562 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8858   -3.0357    2.1178 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9722   -3.7975    2.8010 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6552   -3.4422    2.8147 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2417   -2.3157    2.1399 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0924   -1.5110    1.4381 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9953   -0.0322   -0.0090 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4551    0.6921   -1.1143 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3009    0.0672   -1.9795 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7204   -1.2442   -1.8108 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2715   -1.9636   -0.7242 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4032   -1.3313    0.1696 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7760    1.1545    2.5105 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7750    2.4759    3.1346 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9473    2.3411    1.3713 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9638   -0.1709    2.6939 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8773    1.2918    2.9380 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7170    1.6201    0.5210 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2718   -1.1311    1.5663 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4093    2.4215   -0.1000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6293   -0.0940   -3.0018 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1091    0.9096   -4.3631 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2860    1.5854   -3.1346 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8126   -1.1290   -1.4094 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6774   -0.1168   -2.5671 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0946    2.3390   -2.3778 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5678    3.6706   -0.9948 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6984    2.6380    0.1771 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9373   -3.3187    2.1068 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2720   -4.7013    3.3476 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1033   -4.0130    3.3415 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7756   -2.0271    2.1631 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1213    1.7296   -1.2449 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6856    0.5932   -2.8567 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3909   -1.7459   -2.4931 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5567   -2.9938   -0.5270 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0369   -1.8884    1.0476 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 10 12  2  0
 10 13  2  0
  8 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  2  0
 14 21  2  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  2  0
  3 28  1  0
 28 29  2  0
 29 30  1  0
 30 31  2  0
 31 32  1  0
 32 33  2  0
 27  7  1  0
 33 28  1  0
 20 15  1  0
 27 22  1  0
  1 34  1  0
  1 35  1  0
  1 36  1  0
  2 37  1  0
  2 38  1  0
  3 39  1  0
  4 40  1  0
  9 41  1  0
 11 42  1  0
 11 43  1  0
 11 44  1  0
 16 45  1  0
 17 46  1  0
 18 47  1  0
 19 48  1  0
 20 49  1  0
 23 50  1  0
 24 51  1  0
 25 52  1  0
 26 53  1  0
 29 54  1  0
 30 55  1  0
 31 56  1  0
 32 57  1  0
 33 58  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
3-Methanesulfonamido-2-phenyl-N-(1-phenylpropyl)quinoline-4-carboximidate	Generator
3-Methanesulphonamido-2-phenyl-N-(1-phenylpropyl)quinoline-4-carboximidate	Generator
3-Methanesulphonamido-2-phenyl-N-(1-phenylpropyl)quinoline-4-carboximidic acid	Generator

Chemical Formula

C₂₆H₂₅N₃O₃S

Average Molecular Weight

459.56

Monoisotopic Molecular Weight

459.161662851

IUPAC Name

3-methanesulfonamido-2-phenyl-N-(1-phenylpropyl)quinoline-4-carboxamide

Traditional Name

3-methanesulfonamido-2-phenyl-N-(1-phenylpropyl)quinoline-4-carboxamide

CAS Registry Number

Not Available

SMILES

CCC(NC(=O)C1=C(NS(C)(=O)=O)C(=NC2=CC=CC=C12)C1=CC=CC=C1)C1=CC=CC=C1

InChI Identifier

InChI=1S/C26H25N3O3S/c1-3-21(18-12-6-4-7-13-18)28-26(30)23-20-16-10-11-17-22(20)27-24(19-14-8-5-9-15-19)25(23)29-33(2,31)32/h4-17,21,29H,3H2,1-2H3,(H,28,30)

InChI Key

QYTBBBAHNIWFOD-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as phenylquinolines. These are heterocyclic compounds containing a quinoline moiety substituted with a phenyl group.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Quinolines and derivatives

Sub Class

Phenylquinolines

Direct Parent

Phenylquinolines

Alternative Parents

Substituents

Phenylquinoline
Quinoline-4-carboxamide
2-phenylpyridine
Phenylpropane
Pyridine carboxylic acid or derivatives
Monocyclic benzene moiety
Pyridine
Benzenoid
Organic sulfonic acid amide
Organosulfonic acid amide
Heteroaromatic compound
Vinylogous amide
Organic sulfonic acid or derivatives
Aminosulfonyl compound
Organosulfonic acid or derivatives
Sulfonyl
Secondary carboxylic acid amide
Carboxamide group
Azacycle
Carboxylic acid derivative
Hydrocarbon derivative
Organic oxide
Organic oxygen compound
Organosulfur compound
Organic nitrogen compound
Organonitrogen compound
Organooxygen 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	4.52	ALOGPS
logP	4.28	ChemAxon
logS	-6	ALOGPS
pKa (Strongest Acidic)	5.36	ChemAxon
pKa (Strongest Basic)	0.43	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	4	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	88.16 Å²	ChemAxon
Rotatable Bond Count	6	ChemAxon
Refractivity	128.96 m³·mol⁻¹	ChemAxon
Polarizability	48.81 Å³	ChemAxon
Number of Rings	4	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	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-2H]-	230.495	30932474
DeepCCS	[M+Na]+	205.92	30932474
AllCCS	[M+H]+	212.5	32859911
AllCCS	[M+H-H2O]+	210.1	32859911
AllCCS	[M+NH4]+	214.8	32859911
AllCCS	[M+Na]+	215.4	32859911
AllCCS	[M-H]-	208.0	32859911
AllCCS	[M+Na-2H]-	208.3	32859911
AllCCS	[M+HCOO]-	208.7	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Pavinetant	CCC(NC(=O)C1=C(NS(C)(=O)=O)C(=NC2=CC=CC=C12)C1=CC=CC=C1)C1=CC=CC=C1	6010.1	Standard polar	33892256
Pavinetant	CCC(NC(=O)C1=C(NS(C)(=O)=O)C(=NC2=CC=CC=C12)C1=CC=CC=C1)C1=CC=CC=C1	3869.2	Standard non polar	33892256
Pavinetant	CCC(NC(=O)C1=C(NS(C)(=O)=O)C(=NC2=CC=CC=C12)C1=CC=CC=C1)C1=CC=CC=C1	3923.2	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Pavinetant,1TMS,isomer #1	CCC(C1=CC=CC=C1)N(C(=O)C1=C(NS(C)(=O)=O)C(C2=CC=CC=C2)=NC2=CC=CC=C12)[Si](C)(C)C	3793.0	Semi standard non polar	33892256
Pavinetant,1TMS,isomer #1	CCC(C1=CC=CC=C1)N(C(=O)C1=C(NS(C)(=O)=O)C(C2=CC=CC=C2)=NC2=CC=CC=C12)[Si](C)(C)C	3710.7	Standard non polar	33892256
Pavinetant,1TMS,isomer #1	CCC(C1=CC=CC=C1)N(C(=O)C1=C(NS(C)(=O)=O)C(C2=CC=CC=C2)=NC2=CC=CC=C12)[Si](C)(C)C	5181.4	Standard polar	33892256
Pavinetant,1TMS,isomer #2	CCC(NC(=O)C1=C(N([Si](C)(C)C)S(C)(=O)=O)C(C2=CC=CC=C2)=NC2=CC=CC=C12)C1=CC=CC=C1	3793.7	Semi standard non polar	33892256
Pavinetant,1TMS,isomer #2	CCC(NC(=O)C1=C(N([Si](C)(C)C)S(C)(=O)=O)C(C2=CC=CC=C2)=NC2=CC=CC=C12)C1=CC=CC=C1	3748.6	Standard non polar	33892256
Pavinetant,1TMS,isomer #2	CCC(NC(=O)C1=C(N([Si](C)(C)C)S(C)(=O)=O)C(C2=CC=CC=C2)=NC2=CC=CC=C12)C1=CC=CC=C1	5146.4	Standard polar	33892256
Pavinetant,2TMS,isomer #1	CCC(C1=CC=CC=C1)N(C(=O)C1=C(N([Si](C)(C)C)S(C)(=O)=O)C(C2=CC=CC=C2)=NC2=CC=CC=C12)[Si](C)(C)C	3735.2	Semi standard non polar	33892256
Pavinetant,2TMS,isomer #1	CCC(C1=CC=CC=C1)N(C(=O)C1=C(N([Si](C)(C)C)S(C)(=O)=O)C(C2=CC=CC=C2)=NC2=CC=CC=C12)[Si](C)(C)C	3917.1	Standard non polar	33892256
Pavinetant,2TMS,isomer #1	CCC(C1=CC=CC=C1)N(C(=O)C1=C(N([Si](C)(C)C)S(C)(=O)=O)C(C2=CC=CC=C2)=NC2=CC=CC=C12)[Si](C)(C)C	4867.9	Standard polar	33892256
Pavinetant,1TBDMS,isomer #1	CCC(C1=CC=CC=C1)N(C(=O)C1=C(NS(C)(=O)=O)C(C2=CC=CC=C2)=NC2=CC=CC=C12)[Si](C)(C)C(C)(C)C	4026.3	Semi standard non polar	33892256
Pavinetant,1TBDMS,isomer #1	CCC(C1=CC=CC=C1)N(C(=O)C1=C(NS(C)(=O)=O)C(C2=CC=CC=C2)=NC2=CC=CC=C12)[Si](C)(C)C(C)(C)C	3912.5	Standard non polar	33892256
Pavinetant,1TBDMS,isomer #1	CCC(C1=CC=CC=C1)N(C(=O)C1=C(NS(C)(=O)=O)C(C2=CC=CC=C2)=NC2=CC=CC=C12)[Si](C)(C)C(C)(C)C	5142.1	Standard polar	33892256
Pavinetant,1TBDMS,isomer #2	CCC(NC(=O)C1=C(N([Si](C)(C)C(C)(C)C)S(C)(=O)=O)C(C2=CC=CC=C2)=NC2=CC=CC=C12)C1=CC=CC=C1	3974.0	Semi standard non polar	33892256
Pavinetant,1TBDMS,isomer #2	CCC(NC(=O)C1=C(N([Si](C)(C)C(C)(C)C)S(C)(=O)=O)C(C2=CC=CC=C2)=NC2=CC=CC=C12)C1=CC=CC=C1	4010.8	Standard non polar	33892256
Pavinetant,1TBDMS,isomer #2	CCC(NC(=O)C1=C(N([Si](C)(C)C(C)(C)C)S(C)(=O)=O)C(C2=CC=CC=C2)=NC2=CC=CC=C12)C1=CC=CC=C1	5079.1	Standard polar	33892256
Pavinetant,2TBDMS,isomer #1	CCC(C1=CC=CC=C1)N(C(=O)C1=C(N([Si](C)(C)C(C)(C)C)S(C)(=O)=O)C(C2=CC=CC=C2)=NC2=CC=CC=C12)[Si](C)(C)C(C)(C)C	4097.6	Semi standard non polar	33892256
Pavinetant,2TBDMS,isomer #1	CCC(C1=CC=CC=C1)N(C(=O)C1=C(N([Si](C)(C)C(C)(C)C)S(C)(=O)=O)C(C2=CC=CC=C2)=NC2=CC=CC=C12)[Si](C)(C)C(C)(C)C	4445.9	Standard non polar	33892256
Pavinetant,2TBDMS,isomer #1	CCC(C1=CC=CC=C1)N(C(=O)C1=C(N([Si](C)(C)C(C)(C)C)S(C)(=O)=O)C(C2=CC=CC=C2)=NC2=CC=CC=C12)[Si](C)(C)C(C)(C)C	4838.0	Standard polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - Pavinetant GC-MS (Non-derivatized) - 70eV, Positive	splash10-0fu6-4906200000-4762f5f87172b5d41590	2021-09-24	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Pavinetant GC-MS (Non-derivatized) - 70eV, Positive	Not Available	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

64880605

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

23649160

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 Pavinetant (HMDB0256143)

MOL for HMDB0256143 (Pavinetant)

3D MOL for HMDB0256143 (Pavinetant)

3D SDF for HMDB0256143 (Pavinetant)

3D-SDF for HMDB0256143 (Pavinetant)

PDB for HMDB0256143 (Pavinetant)

3D PDB for HMDB0256143 (Pavinetant)

SMILES for HMDB0256143 (Pavinetant)

INCHI for HMDB0256143 (Pavinetant)

Structure for HMDB0256143 (Pavinetant)

3D Structure for HMDB0256143 (Pavinetant)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra