6-(3-((5-cyclopropyl-3-(2-(trifluoromethoxy)phenyl)isoxazol-4-yl)methoxy)-8-azabicyclo[3.2.1]octan-8-yl)-2-naphthoic acid

ID: ALA5282114

Chembl Id: CHEMBL5282114

Max Phase: Preclinical

Molecular Formula: C32H29F3N2O5

Molecular Weight: 578.59

Names and Identifiers

Canonical SMILES:  O=C(O)c1ccc2cc(N3C4CCC3CC(OCc3c(-c5ccccc5OC(F)(F)F)noc3C3CC3)C4)ccc2c1

Standard InChI:  InChI=1S/C32H29F3N2O5/c33-32(34,35)41-28-4-2-1-3-26(28)29-27(30(42-36-29)18-5-6-18)17-40-25-15-23-11-12-24(16-25)37(23)22-10-9-19-13-21(31(38)39)8-7-20(19)14-22/h1-4,7-10,13-14,18,23-25H,5-6,11-12,15-17H2,(H,38,39)

Standard InChI Key:  QFELJCVEOYCIHK-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA5282114

   ---

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: 578.59

Molecular Weight (Monoisotopic): 578.2029

AlogP: 7.69

#Rotatable Bonds: 8

Polar Surface Area: 85.03

Molecular Species: ACID

HBA: 6

HBD: 1

#RO5 Violations: 2

HBA (Lipinski): 7

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 3.72

CX Basic pKa: 4.48

CX LogP: 6.64

CX LogD: 4.23

Aromatic Rings: 4

Heavy Atoms: 42

QED Weighted: 0.23

Np Likeness Score: -0.37

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