Butyl ((4'-((2-(tert-butyl)-1H-benzo[d]imidazol-1-yl)methyl)-3',5'-difluoro-5-propyl-[1,1'-biphenyl]-2-yl)sulfonyl)carbamate

ID: ALA5201369

Chembl Id: CHEMBL5201369

PubChem CID: 168291545

Max Phase: Preclinical

Molecular Formula: C32H37F2N3O4S

Molecular Weight: 597.73

Names and Identifiers

Canonical SMILES:  CCCCOC(=O)NS(=O)(=O)c1ccc(CCC)cc1-c1cc(F)c(Cn2c(C(C)(C)C)nc3ccccc32)c(F)c1

Standard InChI:  InChI=1S/C32H37F2N3O4S/c1-6-8-16-41-31(38)36-42(39,40)29-15-14-21(11-7-2)17-23(29)22-18-25(33)24(26(34)19-22)20-37-28-13-10-9-12-27(28)35-30(37)32(3,4)5/h9-10,12-15,17-19H,6-8,11,16,20H2,1-5H3,(H,36,38)

Standard InChI Key:  LQKIBYRAMKDYMO-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA5201369

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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: 597.73

Molecular Weight (Monoisotopic): 597.2473

AlogP: 7.49

#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: 5.49

CX LogP: 7.10

CX LogD: 8.06

Aromatic Rings: 4

Heavy Atoms: 42

QED Weighted: 0.19

Np Likeness Score: -0.98

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