N-((4-(N-Phenylsulfamoyl)phenyl)carbamothioyl)-[1,1'-biphenyl]-4-carboxamide

ID: ALA3745774

Chembl Id: CHEMBL3745774

PubChem CID: 5177252

Max Phase: Preclinical

Molecular Formula: C26H21N3O3S2

Molecular Weight: 487.61

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  O=C(NC(=S)Nc1ccc(S(=O)(=O)Nc2ccccc2)cc1)c1ccc(-c2ccccc2)cc1

Standard InChI:  InChI=1S/C26H21N3O3S2/c30-25(21-13-11-20(12-14-21)19-7-3-1-4-8-19)28-26(33)27-22-15-17-24(18-16-22)34(31,32)29-23-9-5-2-6-10-23/h1-18,29H,(H2,27,28,30,33)

Standard InChI Key:  VFFXUCXUGNMFGM-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA3745774

   4-phenyl-N-[[4-(phenylsulfamoyl)phenyl]carbamothioyl]benzamide

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Small molecule

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 487.61

Molecular Weight (Monoisotopic): 487.1024

AlogP: 5.28

#Rotatable Bonds: 6

Polar Surface Area: 87.30

Molecular Species: NEUTRAL

HBA: 4

HBD: 3

#RO5 Violations: 1

HBA (Lipinski): 6

HBD (Lipinski): 3

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 7.96

CX Basic pKa: ┄

CX LogP: 5.74

CX LogD: 5.65

Aromatic Rings: 4

Heavy Atoms: 34

QED Weighted: 0.32

Np Likeness Score: -1.63

References

1. Yrjölä S, Parkkari T, Navia-Paldanius D, Laitinen T, Kaczor AA, Kokkola T, Adusei-Mensah F, Savinainen JR, Laitinen JT, Poso A, Alexander A, Penman J, Stott L, Anskat M, Irving AJ, Nevalainen TJ..  (2016)  Potent and selective N-(4-sulfamoylphenyl)thiourea-based GPR55 agonists.,  107  [PMID:26575458] [10.1016/j.ejmech.2015.10.050]

Source

Source(1):

• Scientific Literature