ID: ALA3099510

Max Phase: Preclinical

Molecular Formula: C24H18N4O

Molecular Weight: 378.44

Molecule Type: Small molecule

Representations

Canonical SMILES:  Cc1c(-c2nnc(-c3ccccc3)o2)c(-c2ccccc2)nn1-c1ccccc1

Standard InChI:  InChI=1S/C24H18N4O/c1-17-21(24-26-25-23(29-24)19-13-7-3-8-14-19)22(18-11-5-2-6-12-18)27-28(17)20-15-9-4-10-16-20/h2-16H,1H3

Standard InChI Key:  FAASHEWRVGPSGI-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: 378.44

Molecular Weight (Monoisotopic): 378.1481

AlogP: 5.56

#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: 5.32

CX LogD: 5.32

Aromatic Rings: 5

Heavy Atoms: 29

QED Weighted: 0.41

Np Likeness Score: -1.17

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