(E)-3-((((1-(2-chloro-4-((5-cyclopropyl-3-(2-(trifluoromethoxy)phenyl)isoxazol-4-yl)methoxy)phenyl)ethylidene)amino)oxy)methyl)-4-cyanobenzoic acid

ID: ALA5279076

Chembl Id: CHEMBL5279076

Max Phase: Preclinical

Molecular Formula: C31H23ClF3N3O6

Molecular Weight: 625.99

Names and Identifiers

Canonical SMILES:  C/C(=N\OCc1cc(C(=O)O)ccc1C#N)c1ccc(OCc2c(-c3ccccc3OC(F)(F)F)noc2C2CC2)cc1Cl

Standard InChI:  InChI=1S/C31H23ClF3N3O6/c1-17(37-42-15-21-12-19(30(39)40)8-9-20(21)14-36)23-11-10-22(13-26(23)32)41-16-25-28(38-44-29(25)18-6-7-18)24-4-2-3-5-27(24)43-31(33,34)35/h2-5,8-13,18H,6-7,15-16H2,1H3,(H,39,40)/b37-17+

Standard InChI Key:  YQSSHFJUFMLIMK-YSYOEVFLSA-N

Alternative Forms

1. Parent:

   

   ALA5279076

   ---

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: 625.99

Molecular Weight (Monoisotopic): 625.1227

AlogP: 7.86

#Rotatable Bonds: 11

Polar Surface Area: 127.17

Molecular Species: ACID

HBA: 8

HBD: 1

#RO5 Violations: 2

HBA (Lipinski): 9

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 3.50

CX Basic pKa: 1.73

CX LogP: 7.63

CX LogD: 4.40

Aromatic Rings: 4

Heavy Atoms: 44

QED Weighted: 0.13

Np Likeness Score: -1.12

References

1. Tang X, Ning M, Ye Y, Gu Y, Yan H, Leng Y, Shen J..  (2021)  Discovery of novel ketoxime ether derivatives with potent FXR agonistic activity, oral effectiveness and high liver/blood ratio.,  43  [PMID:34256254] [10.1016/j.bmc.2021.116280]

Source

Source(1):

• Scientific Literature