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

ID: ALA5200734

Chembl Id: CHEMBL5200734

PubChem CID: 168290795

Max Phase: Preclinical

Molecular Formula: C32H37N3O4S

Molecular Weight: 559.73

Names and Identifiers

Canonical SMILES:  CCCCOC(=O)NS(=O)(=O)c1ccc(CCC)cc1-c1ccc(Cn2c(C3CCC3)nc3ccccc32)cc1

Standard InChI:  InChI=1S/C32H37N3O4S/c1-3-5-20-39-32(36)34-40(37,38)30-19-16-23(9-4-2)21-27(30)25-17-14-24(15-18-25)22-35-29-13-7-6-12-28(29)33-31(35)26-10-8-11-26/h6-7,12-19,21,26H,3-5,8-11,20,22H2,1-2H3,(H,34,36)

Standard InChI Key:  IHMYBFUXOZYGAN-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA5200734

   ---

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: 559.73

Molecular Weight (Monoisotopic): 559.2505

AlogP: 7.19

#Rotatable Bonds: 11

Polar Surface Area: 90.29

Molecular Species: ACID

HBA: 6

HBD: 1

#RO5 Violations: 2

HBA (Lipinski): 7

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 2.93

CX Basic pKa: 5.57

CX LogP: 6.20

CX LogD: 7.19

Aromatic Rings: 4

Heavy Atoms: 40

QED Weighted: 0.20

Np Likeness Score: -0.87

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