N-((4-(N-(Furan-2-ylmethyl)sulfamoyl)phenyl)carbamothioyl)-[1,1'-biphenyl]-4-carboxamide

ID: ALA3746228

Chembl Id: CHEMBL3746228

PubChem CID: 17171018

Max Phase: Preclinical

Molecular Formula: C25H21N3O4S2

Molecular Weight: 491.59

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  O=C(NC(=S)Nc1ccc(S(=O)(=O)NCc2ccco2)cc1)c1ccc(-c2ccccc2)cc1

Standard InChI:  InChI=1S/C25H21N3O4S2/c29-24(20-10-8-19(9-11-20)18-5-2-1-3-6-18)28-25(33)27-21-12-14-23(15-13-21)34(30,31)26-17-22-7-4-16-32-22/h1-16,26H,17H2,(H2,27,28,29,33)

Standard InChI Key:  QZUSZMSVUPXOTE-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA3746228

   N-[[4-(furan-2-ylmethylsulfamoyl)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: 491.59

Molecular Weight (Monoisotopic): 491.0973

AlogP: 4.55

#Rotatable Bonds: 7

Polar Surface Area: 100.44

Molecular Species: NEUTRAL

HBA: 5

HBD: 3

#RO5 Violations: ┄

HBA (Lipinski): 7

HBD (Lipinski): 3

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 9.86

CX Basic pKa: ┄

CX LogP: 4.87

CX LogD: 4.87

Aromatic Rings: 4

Heavy Atoms: 34

QED Weighted: 0.33

Np Likeness Score: -1.85

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