ID: ALA3099514

Max Phase: Preclinical

Molecular Formula: C26H22N4O3

Molecular Weight: 438.49

Molecule Type: Small molecule

Representations

Canonical SMILES:  COc1ccc(-c2nn(-c3ccccc3)c(C)c2-c2nnc(-c3ccccc3)o2)cc1OC

Standard InChI:  InChI=1S/C26H22N4O3/c1-17-23(26-28-27-25(33-26)18-10-6-4-7-11-18)24(29-30(17)20-12-8-5-9-13-20)19-14-15-21(31-2)22(16-19)32-3/h4-16H,1-3H3

Standard InChI Key:  AFXYOFWQJCPMLK-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: 438.49

Molecular Weight (Monoisotopic): 438.1692

AlogP: 5.58

#Rotatable Bonds: 6

Polar Surface Area: 75.20

Molecular Species: NEUTRAL

HBA: 7

HBD: 0

#RO5 Violations: 1

HBA (Lipinski): 7

HBD (Lipinski): 0

#RO5 Violations (Lipinski): 1

CX Acidic pKa:

CX Basic pKa: 1.31

CX LogP: 5.01

CX LogD: 5.01

Aromatic Rings: 5

Heavy Atoms: 33

QED Weighted: 0.34

Np Likeness Score: -1.04

References

1. Ningaiah S, Bhadraiah UK, Doddaramappa SD, Keshavamurthy S, Javarasetty C..  (2014)  Novel pyrazole integrated 1,3,4-oxadiazoles: synthesis, characterization and antimicrobial evaluation.,  24  (1): [PMID:24316123] [10.1016/j.bmcl.2013.11.029]

Source

Source(1):

• Scientific Literature