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

ID: ALA3745918

Chembl Id: CHEMBL3745918

PubChem CID: 5185091

Max Phase: Preclinical

Molecular Formula: C28H25N3O3S2

Molecular Weight: 515.66

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  O=C(NC(=S)Nc1ccc(S(=O)(=O)NCCc2ccccc2)cc1)c1ccc(-c2ccccc2)cc1

Standard InChI:  InChI=1S/C28H25N3O3S2/c32-27(24-13-11-23(12-14-24)22-9-5-2-6-10-22)31-28(35)30-25-15-17-26(18-16-25)36(33,34)29-20-19-21-7-3-1-4-8-21/h1-18,29H,19-20H2,(H2,30,31,32,35)

Standard InChI Key:  XFSFFWVLTGHLIO-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA3745918

   4-phenyl-N-[[4-(2-phenylethylsulfamoyl)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: 515.66

Molecular Weight (Monoisotopic): 515.1337

AlogP: 5.00

#Rotatable Bonds: 8

Polar Surface Area: 87.30

Molecular Species: NEUTRAL

HBA: 4

HBD: 3

#RO5 Violations: 2

HBA (Lipinski): 6

HBD (Lipinski): 3

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 9.87

CX Basic pKa: ┄

CX LogP: 6.10

CX LogD: 6.10

Aromatic Rings: 4

Heavy Atoms: 36

QED Weighted: 0.29

Np Likeness Score: -1.52

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