1-[5-(2,2-Difluoro-ethoxy)-2-fluoro-phenyl]-6-fluoro-3-(2-hydroxy-1,2-dimethyl-propyl)-2-oxo-2,3-dihydro-1H-benzoimidazole-5-carboxylic acid(4-methyl-1,1-dioxo-hexahydro-1lambda*6*-thiopyran-4-yl)-amide

ID: ALA5194578

Chembl Id: CHEMBL5194578

PubChem CID: 164735067

Max Phase: Preclinical

Molecular Formula: C27H31F4N3O6S

Molecular Weight: 601.62

Names and Identifiers

Canonical SMILES:  CC(n1c(=O)n(-c2cc(OCC(F)F)ccc2F)c2cc(F)c(C(=O)NC3(C)CCS(=O)(=O)CC3)cc21)C(C)(C)O

Standard InChI:  InChI=1S/C27H31F4N3O6S/c1-15(26(2,3)37)33-21-12-17(24(35)32-27(4)7-9-41(38,39)10-8-27)19(29)13-22(21)34(25(33)36)20-11-16(5-6-18(20)28)40-14-23(30)31/h5-6,11-13,15,23,37H,7-10,14H2,1-4H3,(H,32,35)

Standard InChI Key:  HOLPMTQENLFOTG-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA5194578

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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: 601.62

Molecular Weight (Monoisotopic): 601.1870

AlogP: 3.74

#Rotatable Bonds: 8

Polar Surface Area: 119.63

Molecular Species: NEUTRAL

HBA: 8

HBD: 2

#RO5 Violations: 1

HBA (Lipinski): 9

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 12.96

CX Basic pKa: ┄

CX LogP: 2.11

CX LogD: 2.11

Aromatic Rings: 3

Heavy Atoms: 41

QED Weighted: 0.38

Np Likeness Score: -1.01

References

1. Sabnis RW..  (2022)  Benzimidazolone Derivatives as DGAT2 Inhibitors for Treating Diseases.,  13  (7.0): [PMID:35928852] [10.1021/acsmedchemlett.2c00247]

Source

Source(1):

• Scientific Literature