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

ID: ALA5176607

Chembl Id: CHEMBL5176607

PubChem CID: 168274956

Max Phase: Preclinical

Molecular Formula: C29H30F3N3O4S

Molecular Weight: 573.64

Names and Identifiers

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

Standard InChI:  InChI=1S/C29H30F3N3O4S/c1-3-5-17-39-28(36)34-40(37,38)26-16-13-20(8-4-2)18-23(26)22-14-11-21(12-15-22)19-35-25-10-7-6-9-24(25)33-27(35)29(30,31)32/h6-7,9-16,18H,3-5,8,17,19H2,1-2H3,(H,34,36)

Standard InChI Key:  OZEMXWFOJLMIBZ-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA5176607

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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: 573.64

Molecular Weight (Monoisotopic): 573.1909

AlogP: 6.94

#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: 3.05

CX Basic pKa: 2.31

CX LogP: 7.67

CX LogD: 7.11

Aromatic Rings: 4

Heavy Atoms: 40

QED Weighted: 0.21

Np Likeness Score: -1.04

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