N-(2-chloro-4-fluorophenyl)-N-(2-cyano-4-fluorophenyl)-2-(isoquinolin-5-yloxy)acetamide

ID: ALA5280905

Chembl Id: CHEMBL5280905

Max Phase: Preclinical

Molecular Formula: C24H14ClF2N3O2

Molecular Weight: 449.84

Names and Identifiers

Canonical SMILES:  N#Cc1cc(F)ccc1N(C(=O)COc1cccc2cnccc12)c1ccc(F)cc1Cl

Standard InChI:  InChI=1S/C24H14ClF2N3O2/c25-20-11-18(27)5-7-22(20)30(21-6-4-17(26)10-16(21)12-28)24(31)14-32-23-3-1-2-15-13-29-9-8-19(15)23/h1-11,13H,14H2

Standard InChI Key:  WMTCRPQCPOPFMA-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA5280905

   ---

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: 449.84

Molecular Weight (Monoisotopic): 449.0743

AlogP: 5.78

#Rotatable Bonds: 5

Polar Surface Area: 66.22

Molecular Species: NEUTRAL

HBA: 4

HBD: ┄

#RO5 Violations: 1

HBA (Lipinski): 5

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 11.32

CX Basic pKa: 4.55

CX LogP: 4.77

CX LogD: 4.77

Aromatic Rings: 4

Heavy Atoms: 32

QED Weighted: 0.39

Np Likeness Score: -1.52

References

1. Xu Y..  (2016)  Recent Progress on Bile Acid Receptor Modulators for Treatment of Metabolic Diseases.,  59  (14): [PMID:26878262] [10.1021/acs.jmedchem.5b00342]

Source

Source(1):

• Scientific Literature