(R)-5-(2-chloro-3,5-bis(trifluoromethyl)phenyl)-4-((4-(2,6-difluorophenyl)pyridin-3-yl)methyl)-3-(furan-2-yl)-4,5-dihydro-1,2,4-oxadiazole

ID: ALA5284434

Chembl Id: CHEMBL5284434

Max Phase: Preclinical

Molecular Formula: C26H14ClF8N3O2

Molecular Weight: 587.85

Names and Identifiers

Canonical SMILES:  Fc1cccc(F)c1-c1ccncc1CN1C(c2ccco2)=NO[C@@H]1c1cc(C(F)(F)F)cc(C(F)(F)F)c1Cl

Standard InChI:  InChI=1S/C26H14ClF8N3O2/c27-22-16(9-14(25(30,31)32)10-17(22)26(33,34)35)24-38(23(37-40-24)20-5-2-8-39-20)12-13-11-36-7-6-15(13)21-18(28)3-1-4-19(21)29/h1-11,24H,12H2/t24-/m1/s1

Standard InChI Key:  NCOAFQYMHNPHON-XMMPIXPASA-N

Alternative Forms

1. Parent:

   

   ALA5284434

   ---

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: 587.85

Molecular Weight (Monoisotopic): 587.0647

AlogP: 8.20

#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: 2.66

CX LogP: 7.55

CX LogD: 7.55

Aromatic Rings: 4

Heavy Atoms: 40

QED Weighted: 0.22

Np Likeness Score: -0.84

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