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

ID: ALA3746874

Chembl Id: CHEMBL3746874

PubChem CID: 4930011

Max Phase: Preclinical

Molecular Formula: C23H21N3O3S2

Molecular Weight: 451.57

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  C=CCNS(=O)(=O)c1ccc(NC(=S)NC(=O)c2ccc(-c3ccccc3)cc2)cc1

Standard InChI:  InChI=1S/C23H21N3O3S2/c1-2-16-24-31(28,29)21-14-12-20(13-15-21)25-23(30)26-22(27)19-10-8-18(9-11-19)17-6-4-3-5-7-17/h2-15,24H,1,16H2,(H2,25,26,27,30)

Standard InChI Key:  QZEFIPVIKZTJGM-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA3746874

   4-phenyl-N-[[4-(prop-2-enylsulfamoyl)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: 451.57

Molecular Weight (Monoisotopic): 451.1024

AlogP: 3.94

#Rotatable Bonds: 7

Polar Surface Area: 87.30

Molecular Species: NEUTRAL

HBA: 4

HBD: 3

#RO5 Violations: ┄

HBA (Lipinski): 6

HBD (Lipinski): 3

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 9.86

CX Basic pKa: ┄

CX LogP: 4.82

CX LogD: 4.82

Aromatic Rings: 3

Heavy Atoms: 31

QED Weighted: 0.37

Np Likeness Score: -1.73

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