5-(2-chloro-3,5-bis(trifluoromethyl)phenyl)-4-((4-(2-fluorophenyl)pyridin-3-yl)methyl)-3-(furan-2-yl)-4,5-dihydro-1,2,4-oxadiazole

ID: ALA5268028

Chembl Id: CHEMBL5268028

Max Phase: Preclinical

Molecular Formula: C26H15ClF7N3O2

Molecular Weight: 569.86

Names and Identifiers

Canonical SMILES:  Fc1ccccc1-c1ccncc1CN1C(c2ccco2)=NOC1c1cc(C(F)(F)F)cc(C(F)(F)F)c1Cl

Standard InChI:  InChI=1S/C26H15ClF7N3O2/c27-22-18(10-15(25(29,30)31)11-19(22)26(32,33)34)24-37(23(36-39-24)21-6-3-9-38-21)13-14-12-35-8-7-16(14)17-4-1-2-5-20(17)28/h1-12,24H,13H2

Standard InChI Key:  HTWCKPPVKMELQG-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA5268028

   ---

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: 569.86

Molecular Weight (Monoisotopic): 569.0741

AlogP: 8.06

#Rotatable Bonds: 5

Polar Surface Area: 50.86

Molecular Species: NEUTRAL

HBA: 5

HBD: ┄

#RO5 Violations: 2

HBA (Lipinski): 5

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): 2

CX Acidic pKa: ┄

CX Basic pKa: 3.27

CX LogP: 7.40

CX LogD: 7.40

Aromatic Rings: 4

Heavy Atoms: 39

QED Weighted: 0.23

Np Likeness Score: -0.93

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