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

ID: ALA5176951

Chembl Id: CHEMBL5176951

PubChem CID: 168272577

Max Phase: Preclinical

Molecular Formula: C32H39N3O4S

Molecular Weight: 561.75

Names and Identifiers

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

Standard InChI:  InChI=1S/C32H39N3O4S/c1-6-8-20-39-31(36)34-40(37,38)29-19-16-23(11-7-2)21-26(29)25-17-14-24(15-18-25)22-35-28-13-10-9-12-27(28)33-30(35)32(3,4)5/h9-10,12-19,21H,6-8,11,20,22H2,1-5H3,(H,34,36)

Standard InChI Key:  RRABJIYRVPNLRD-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA5176951

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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: 561.75

Molecular Weight (Monoisotopic): 561.2661

AlogP: 7.22

#Rotatable Bonds: 10

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: 5.50

CX LogP: 6.81

CX LogD: 7.77

Aromatic Rings: 4

Heavy Atoms: 40

QED Weighted: 0.21

Np Likeness Score: -0.89

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