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

ID: ALA3747626

Chembl Id: CHEMBL3747626

PubChem CID: 127037894

Max Phase: Preclinical

Molecular Formula: C28H25N3O3S2

Molecular Weight: 515.66

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  Cc1ccc(CNS(=O)(=O)c2ccc(NC(=S)NC(=O)c3ccc(-c4ccccc4)cc3)cc2)cc1

Standard InChI:  InChI=1S/C28H25N3O3S2/c1-20-7-9-21(10-8-20)19-29-36(33,34)26-17-15-25(16-18-26)30-28(35)31-27(32)24-13-11-23(12-14-24)22-5-3-2-4-6-22/h2-18,29H,19H2,1H3,(H2,30,31,32,35)

Standard InChI Key:  HWMSHCFWZKEFNB-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA3747626

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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: 515.66

Molecular Weight (Monoisotopic): 515.1337

AlogP: 5.27

#Rotatable Bonds: 7

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: 9.86

CX Basic pKa: ┄

CX LogP: 6.32

CX LogD: 6.32

Aromatic Rings: 4

Heavy Atoms: 36

QED Weighted: 0.29

Np Likeness Score: -1.68

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