ID: ALA3099516

Max Phase: Preclinical

Molecular Formula: C24H17ClN4O

Molecular Weight: 412.88

Molecule Type: Small molecule

Representations

Canonical SMILES:  Cc1c(-c2nnc(-c3ccc(Cl)cc3)o2)c(-c2ccccc2)nn1-c1ccccc1

Standard InChI:  InChI=1S/C24H17ClN4O/c1-16-21(24-27-26-23(30-24)18-12-14-19(25)15-13-18)22(17-8-4-2-5-9-17)28-29(16)20-10-6-3-7-11-20/h2-15H,1H3

Standard InChI Key:  HHJOHXOYBPTTBV-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: 412.88

Molecular Weight (Monoisotopic): 412.1091

AlogP: 6.22

#Rotatable Bonds: 4

Polar Surface Area: 56.74

Molecular Species: NEUTRAL

HBA: 5

HBD: 0

#RO5 Violations: 1

HBA (Lipinski): 5

HBD (Lipinski): 0

#RO5 Violations (Lipinski): 1

CX Acidic pKa:

CX Basic pKa: 1.31

CX LogP: 5.93

CX LogD: 5.93

Aromatic Rings: 5

Heavy Atoms: 30

QED Weighted: 0.35

Np Likeness Score: -1.37

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