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

ID: ALA3746316

Chembl Id: CHEMBL3746316

PubChem CID: 4929019

Max Phase: Preclinical

Molecular Formula: C27H23N3O3S2

Molecular Weight: 501.63

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  O=C(NC(=S)Nc1ccc(S(=O)(=O)NCc2ccccc2)cc1)c1ccc(-c2ccccc2)cc1

Standard InChI:  InChI=1S/C27H23N3O3S2/c31-26(23-13-11-22(12-14-23)21-9-5-2-6-10-21)30-27(34)29-24-15-17-25(18-16-24)35(32,33)28-19-20-7-3-1-4-8-20/h1-18,28H,19H2,(H2,29,30,31,34)

Standard InChI Key:  QQYMUURPGPFRCN-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA3746316

   N-[[4-(benzylsulfamoyl)phenyl]carbamothioyl]-4-phenylbenzamide

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: 501.63

Molecular Weight (Monoisotopic): 501.1181

AlogP: 4.96

#Rotatable Bonds: 7

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: 9.86

CX Basic pKa: ┄

CX LogP: 5.81

CX LogD: 5.81

Aromatic Rings: 4

Heavy Atoms: 35

QED Weighted: 0.31

Np Likeness Score: -1.62

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