1-(5-Difluoromethoxy-2-fluoro-phenyl)-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: ALA5179522

Chembl Id: CHEMBL5179522

PubChem CID: 164735041

Max Phase: Preclinical

Molecular Formula: C26H30F3N3O6S

Molecular Weight: 569.60

Names and Identifiers

Canonical SMILES:  CC(n1c(=O)n(-c2cc(OC(F)F)ccc2F)c2ccc(C(=O)NC3(C)CCS(=O)(=O)CC3)cc21)C(C)(C)O

Standard InChI:  InChI=1S/C26H30F3N3O6S/c1-15(25(2,3)35)31-21-13-16(22(33)30-26(4)9-11-39(36,37)12-10-26)5-8-19(21)32(24(31)34)20-14-17(38-23(28)29)6-7-18(20)27/h5-8,13-15,23,35H,9-12H2,1-4H3,(H,30,33)

Standard InChI Key:  BKAVSBRSWFSSQI-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA5179522

   ---

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: 569.60

Molecular Weight (Monoisotopic): 569.1807

AlogP: 3.56

#Rotatable Bonds: 7

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: ┄

CX Basic pKa: ┄

CX LogP: 2.42

CX LogD: 2.42

Aromatic Rings: 3

Heavy Atoms: 39

QED Weighted: 0.45

Np Likeness Score: -1.22

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