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

ID: ALA5188126

Chembl Id: CHEMBL5188126

PubChem CID: 168279676

Max Phase: Preclinical

Molecular Formula: C33H39N3O4S

Molecular Weight: 573.76

Names and Identifiers

Canonical SMILES:  CCCCOC(=O)NS(=O)(=O)c1ccc(CCC)cc1-c1ccc(Cn2c(C3CCCC3)nc3ccccc32)cc1

Standard InChI:  InChI=1S/C33H39N3O4S/c1-3-5-21-40-33(37)35-41(38,39)31-20-17-24(10-4-2)22-28(31)26-18-15-25(16-19-26)23-36-30-14-9-8-13-29(30)34-32(36)27-11-6-7-12-27/h8-9,13-20,22,27H,3-7,10-12,21,23H2,1-2H3,(H,35,37)

Standard InChI Key:  WZCQTHPDFFDSOI-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA5188126

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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: 573.76

Molecular Weight (Monoisotopic): 573.2661

AlogP: 7.58

#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: 6.65

CX LogD: 7.64

Aromatic Rings: 4

Heavy Atoms: 41

QED Weighted: 0.19

Np Likeness Score: -0.86

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