5-(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: ALA5276894

Chembl Id: CHEMBL5276894

Max Phase: Preclinical

Molecular Formula: C26H16F7N3O2

Molecular Weight: 535.42

Names and Identifiers

Canonical SMILES:  Fc1ccccc1-c1ccncc1CN1C(c2ccco2)=NOC1c1cc(C(F)(F)F)cc(C(F)(F)F)c1

Standard InChI:  InChI=1S/C26H16F7N3O2/c27-21-5-2-1-4-20(21)19-7-8-34-13-16(19)14-36-23(22-6-3-9-37-22)35-38-24(36)15-10-17(25(28,29)30)12-18(11-15)26(31,32)33/h1-13,24H,14H2

Standard InChI Key:  REYRFODIOMJIFC-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA5276894

   ---

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: 535.42

Molecular Weight (Monoisotopic): 535.1131

AlogP: 7.41

#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: 6.80

CX LogD: 6.80

Aromatic Rings: 4

Heavy Atoms: 38

QED Weighted: 0.25

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