1-(5-Difluoromethoxy-2-fluoro-phenyl)-3-(2-hydroxy-1,2-dimethyl-propyl)-2-oxo-2,3-dihydro-1H-benzoimidazole-5-carboxylic acid(3-methyl-1,1-dioxo-1lambda*6*-thietan-3-yl)-amide

ID: ALA5203547

Chembl Id: CHEMBL5203547

PubChem CID: 163200542

Max Phase: Preclinical

Molecular Formula: C24H26F3N3O6S

Molecular Weight: 541.55

Names and Identifiers

Canonical SMILES:  CC(n1c(=O)n(-c2cc(OC(F)F)ccc2F)c2ccc(C(=O)NC3(C)CS(=O)(=O)C3)cc21)C(C)(C)O

Standard InChI:  InChI=1S/C24H26F3N3O6S/c1-13(23(2,3)33)29-19-9-14(20(31)28-24(4)11-37(34,35)12-24)5-8-17(19)30(22(29)32)18-10-15(36-21(26)27)6-7-16(18)25/h5-10,13,21,33H,11-12H2,1-4H3,(H,28,31)

Standard InChI Key:  FSPAFQBOWPGDDB-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA5203547

   ---

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: 541.55

Molecular Weight (Monoisotopic): 541.1494

AlogP: 2.78

#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: 2.30

CX LogD: 2.30

Aromatic Rings: 3

Heavy Atoms: 37

QED Weighted: 0.47

Np Likeness Score: -1.20

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