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

ID: ALA3747083

Chembl Id: CHEMBL3747083

PubChem CID: 127038962

Max Phase: Preclinical

Molecular Formula: C24H25N3O3S2

Molecular Weight: 467.62

Molecule Type: Small molecule

Names and Identifiers

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

Standard InChI:  InChI=1S/C24H25N3O3S2/c1-17(2)16-25-32(29,30)22-14-12-21(13-15-22)26-24(31)27-23(28)20-10-8-19(9-11-20)18-6-4-3-5-7-18/h3-15,17,25H,16H2,1-2H3,(H2,26,27,28,31)

Standard InChI Key:  ZPBPMWGVRDLURO-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA3747083

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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: 467.62

Molecular Weight (Monoisotopic): 467.1337

AlogP: 4.41

#Rotatable Bonds: 7

Polar Surface Area: 87.30

Molecular Species: NEUTRAL

HBA: 4

HBD: 3

#RO5 Violations: ┄

HBA (Lipinski): 6

HBD (Lipinski): 3

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 9.87

CX Basic pKa: ┄

CX LogP: 5.33

CX LogD: 5.33

Aromatic Rings: 3

Heavy Atoms: 32

QED Weighted: 0.45

Np Likeness Score: -1.65

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