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

ID: ALA3746958

Chembl Id: CHEMBL3746958

PubChem CID: 28640056

Max Phase: Preclinical

Molecular Formula: C28H23N3O2S

Molecular Weight: 465.58

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  O=C(NCc1ccccc1)c1ccc(NC(=S)NC(=O)c2ccc(-c3ccccc3)cc2)cc1

Standard InChI:  InChI=1S/C28H23N3O2S/c32-26(29-19-20-7-3-1-4-8-20)23-15-17-25(18-16-23)30-28(34)31-27(33)24-13-11-22(12-14-24)21-9-5-2-6-10-21/h1-18H,19H2,(H,29,32)(H2,30,31,33,34)

Standard InChI Key:  ZENOLVYNRQUNLL-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA3746958

   N-[[4-(benzylcarbamoyl)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: 465.58

Molecular Weight (Monoisotopic): 465.1511

AlogP: 5.41

#Rotatable Bonds: 6

Polar Surface Area: 70.23

Molecular Species: NEUTRAL

HBA: 3

HBD: 3

#RO5 Violations: 1

HBA (Lipinski): 5

HBD (Lipinski): 3

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 10.15

CX Basic pKa: ┄

CX LogP: 6.06

CX LogD: 6.06

Aromatic Rings: 4

Heavy Atoms: 34

QED Weighted: 0.33

Np Likeness Score: -1.36

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