SID17506097

ID: ALA1320615

Chembl Id: CHEMBL1320615

PubChem CID: 1011163

Max Phase: Preclinical

Molecular Formula: C20H17N3O3S2

Molecular Weight: 411.51

Molecule Type: Small molecule

Names and Identifiers

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

Standard InChI:  InChI=1S/C20H17N3O3S2/c21-28(25,26)18-12-10-17(11-13-18)22-20(27)23-19(24)16-8-6-15(7-9-16)14-4-2-1-3-5-14/h1-13H,(H2,21,25,26)(H2,22,23,24,27)

Standard InChI Key:  VNZDAULKMAFJLM-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA1320615

   N-({[4-(aminosulfonyl)phenyl]amino}carbonothioyl)-4-biphenylcarboxamide

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: 411.51

Molecular Weight (Monoisotopic): 411.0711

AlogP: 3.13

#Rotatable Bonds: 4

Polar Surface Area: 101.29

Molecular Species: NEUTRAL

HBA: 4

HBD: 3

#RO5 Violations: ┄

HBA (Lipinski): 6

HBD (Lipinski): 4

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 9.89

CX Basic pKa: ┄

CX LogP: 3.86

CX LogD: 3.86

Aromatic Rings: 3

Heavy Atoms: 28

QED Weighted: 0.57

Np Likeness Score: -1.74

References

1. PubChem BioAssay data set, 

2. 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(2):

• Scientific Literature
• PubChem BioAssays