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

ID: ALA3747608

Chembl Id: CHEMBL3747608

PubChem CID: 127037895

Max Phase: Preclinical

Molecular Formula: C28H25N3O4S2

Molecular Weight: 531.66

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  COc1ccc(CNS(=O)(=O)c2ccc(NC(=S)NC(=O)c3ccc(-c4ccccc4)cc3)cc2)cc1

Standard InChI:  InChI=1S/C28H25N3O4S2/c1-35-25-15-7-20(8-16-25)19-29-37(33,34)26-17-13-24(14-18-26)30-28(36)31-27(32)23-11-9-22(10-12-23)21-5-3-2-4-6-21/h2-18,29H,19H2,1H3,(H2,30,31,32,36)

Standard InChI Key:  VZKJWIXECZKRDW-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA3747608

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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: 531.66

Molecular Weight (Monoisotopic): 531.1286

AlogP: 4.97

#Rotatable Bonds: 8

Polar Surface Area: 96.53

Molecular Species: NEUTRAL

HBA: 5

HBD: 3

#RO5 Violations: 1

HBA (Lipinski): 7

HBD (Lipinski): 3

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 9.86

CX Basic pKa: ┄

CX LogP: 5.65

CX LogD: 5.65

Aromatic Rings: 4

Heavy Atoms: 37

QED Weighted: 0.28

Np Likeness Score: -1.57

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