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

ID: ALA5274626

Chembl Id: CHEMBL5274626

Max Phase: Preclinical

Molecular Formula: C28H18F7N3O

Molecular Weight: 545.46

Names and Identifiers

Canonical SMILES:  Fc1ccccc1-c1ccncc1CN1C(c2ccccc2)=NOC1c1cc(C(F)(F)F)cc(C(F)(F)F)c1

Standard InChI:  InChI=1S/C28H18F7N3O/c29-24-9-5-4-8-23(24)22-10-11-36-15-19(22)16-38-25(17-6-2-1-3-7-17)37-39-26(38)18-12-20(27(30,31)32)14-21(13-18)28(33,34)35/h1-15,26H,16H2

Standard InChI Key:  SBAJTIAHTZYESI-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA5274626

   ---

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: 545.46

Molecular Weight (Monoisotopic): 545.1338

AlogP: 7.82

#Rotatable Bonds: 5

Polar Surface Area: 37.72

Molecular Species: NEUTRAL

HBA: 4

HBD: ┄

#RO5 Violations: 2

HBA (Lipinski): 4

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): 2

CX Acidic pKa: ┄

CX Basic pKa: 3.27

CX LogP: 7.74

CX LogD: 7.74

Aromatic Rings: 4

Heavy Atoms: 39

QED Weighted: 0.24

Np Likeness Score: -0.79

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