ID: ALA2146588

Max Phase: Preclinical

Molecular Formula: C19H15ClN2O2

Molecular Weight: 338.79

Molecule Type: Small molecule

Representations

Canonical SMILES:  COc1ccc(-c2cc(-c3c(Cl)c4ccccc4n3C)no2)cc1

Standard InChI:  InChI=1S/C19H15ClN2O2/c1-22-16-6-4-3-5-14(16)18(20)19(22)15-11-17(24-21-15)12-7-9-13(23-2)10-8-12/h3-11H,1-2H3

Standard InChI Key:  JALWPUQYBDFZHY-UHFFFAOYSA-N

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Small molecule

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Properties

Molecular Weight: 338.79

Molecular Weight (Monoisotopic): 338.0822

AlogP: 5.16

#Rotatable Bonds: 3

Polar Surface Area: 40.19

Molecular Species: NEUTRAL

HBA: 4

HBD: 0

#RO5 Violations: 1

HBA (Lipinski): 4

HBD (Lipinski): 0

#RO5 Violations (Lipinski): 1

CX Acidic pKa:

CX Basic pKa:

CX LogP: 4.63

CX LogD: 4.63

Aromatic Rings: 4

Heavy Atoms: 24

QED Weighted: 0.52

Np Likeness Score: -0.94

References

1. Md Tohid SF, Ziedan NI, Stefanelli F, Fogli S, Westwell AD..  (2012)  Synthesis and evaluation of indole-containing 3,5-diarylisoxazoles as potential pro-apoptotic antitumour agents.,  56  [PMID:22955095] [10.1016/j.ejmech.2012.08.009]

Source

Source(1):

• Scientific Literature