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

ID: ALA3747042

Chembl Id: CHEMBL3747042

PubChem CID: 127038267

Max Phase: Preclinical

Molecular Formula: C30H29N3O3S2

Molecular Weight: 543.71

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CCCCc1ccc(NS(=O)(=O)c2ccc(NC(=S)NC(=O)c3ccc(-c4ccccc4)cc3)cc2)cc1

Standard InChI:  InChI=1S/C30H29N3O3S2/c1-2-3-7-22-10-16-27(17-11-22)33-38(35,36)28-20-18-26(19-21-28)31-30(37)32-29(34)25-14-12-24(13-15-25)23-8-5-4-6-9-23/h4-6,8-21,33H,2-3,7H2,1H3,(H2,31,32,34,37)

Standard InChI Key:  AXSXIRVCEMNWEV-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA3747042

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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: 543.71

Molecular Weight (Monoisotopic): 543.1650

AlogP: 6.62

#Rotatable Bonds: 9

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: 8.07

CX Basic pKa: ┄

CX LogP: 7.59

CX LogD: 7.52

Aromatic Rings: 4

Heavy Atoms: 38

QED Weighted: 0.21

Np Likeness Score: -1.43

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