ID: ALA5265755

Max Phase: Preclinical

Molecular Formula: C28H22Cl3N3O5

Molecular Weight: 586.86

Representations

Canonical SMILES:  C/C(=N\OCc1cncc(C(=O)O)c1)c1ccc(OCc2c(-c3c(Cl)cccc3Cl)noc2C2CC2)cc1Cl

Standard InChI:  InChI=1S/C28H22Cl3N3O5/c1-15(33-38-13-16-9-18(28(35)36)12-32-11-16)20-8-7-19(10-24(20)31)37-14-21-26(34-39-27(21)17-5-6-17)25-22(29)3-2-4-23(25)30/h2-4,7-12,17H,5-6,13-14H2,1H3,(H,35,36)/b33-15+

Standard InChI Key:  KQGFQANWFXEKQG-ROPCREHHSA-N

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

Properties

Molecular Weight: 586.86

Molecular Weight (Monoisotopic): 585.0625

AlogP: 7.79

#Rotatable Bonds: 10

Polar Surface Area: 107.04

Molecular Species: ACID

HBA: 7

HBD: 1

#RO5 Violations: 2

HBA (Lipinski): 8

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 3.80

CX Basic pKa: 2.82

CX LogP: 6.17

CX LogD: 3.18

Aromatic Rings: 4

Heavy Atoms: 39

QED Weighted: 0.15

Np Likeness Score: -0.91

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