4-(3-(4-((5-cyclopropyl-3-(2-(trifluoromethoxy)cyclohexyl)isoxazol-4-yl)methoxy)piperidin-1-yl)-1,2,4-oxadiazol-5-yl)benzoic acid

ID: ALA5285178

Chembl Id: CHEMBL5285178

Max Phase: Preclinical

Molecular Formula: C28H31F3N4O6

Molecular Weight: 576.57

Names and Identifiers

Canonical SMILES:  O=C(O)c1ccc(-c2nc(N3CCC(OCc4c(C5CCCCC5OC(F)(F)F)noc4C4CC4)CC3)no2)cc1

Standard InChI:  InChI=1S/C28H31F3N4O6/c29-28(30,31)39-22-4-2-1-3-20(22)23-21(24(40-33-23)16-5-6-16)15-38-19-11-13-35(14-12-19)27-32-25(41-34-27)17-7-9-18(10-8-17)26(36)37/h7-10,16,19-20,22H,1-6,11-15H2,(H,36,37)

Standard InChI Key:  MLNHTZCYSMPUFH-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA5285178

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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: 576.57

Molecular Weight (Monoisotopic): 576.2196

AlogP: 6.05

#Rotatable Bonds: 9

Polar Surface Area: 123.95

Molecular Species: ACID

HBA: 9

HBD: 1

#RO5 Violations: 2

HBA (Lipinski): 10

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 3.68

CX Basic pKa: 0.71

CX LogP: 6.04

CX LogD: 2.73

Aromatic Rings: 3

Heavy Atoms: 41

QED Weighted: 0.32

Np Likeness Score: -0.55

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