Butyl ((5-propyl-4'-((2-(thiazol-2-yl)-1H-benzo[d]imidazol-1-yl)methyl)-[1,1'-biphenyl]-2-yl)sulfonyl)carbamate

ID: ALA5170220

Chembl Id: CHEMBL5170220

PubChem CID: 168271055

Max Phase: Preclinical

Molecular Formula: C31H32N4O4S2

Molecular Weight: 588.76

Names and Identifiers

Canonical SMILES:  CCCCOC(=O)NS(=O)(=O)c1ccc(CCC)cc1-c1ccc(Cn2c(-c3nccs3)nc3ccccc32)cc1

Standard InChI:  InChI=1S/C31H32N4O4S2/c1-3-5-18-39-31(36)34-41(37,38)28-16-13-22(8-4-2)20-25(28)24-14-11-23(12-15-24)21-35-27-10-7-6-9-26(27)33-29(35)30-32-17-19-40-30/h6-7,9-17,19-20H,3-5,8,18,21H2,1-2H3,(H,34,36)

Standard InChI Key:  PTWKTTWLFXOLPM-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA5170220

   ---

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type:

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 588.76

Molecular Weight (Monoisotopic): 588.1865

AlogP: 7.04

#Rotatable Bonds: 11

Polar Surface Area: 103.18

Molecular Species: ACID

HBA: 8

HBD: 1

#RO5 Violations: 2

HBA (Lipinski): 8

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 2.71

CX Basic pKa: 3.33

CX LogP: 7.23

CX LogD: 6.91

Aromatic Rings: 5

Heavy Atoms: 41

QED Weighted: 0.17

Np Likeness Score: -1.07

References

1. Roy T, Petersen NN, Gopalan G, Gising J, Hallberg M, Larhed M..  (2022)  2-Alkyl substituted benzimidazoles as a new class of selective AT2 receptor ligands.,  66  [PMID:35576659] [10.1016/j.bmc.2022.116804]

Source

Source(1):

• Scientific Literature