ID: ALA3099509

Max Phase: Preclinical

Molecular Formula: C17H16N4O

Molecular Weight: 292.34

Molecule Type: Small molecule

Representations

Canonical SMILES:  Cc1c(C(=O)NN)c(-c2ccccc2)nn1-c1ccccc1

Standard InChI:  InChI=1S/C17H16N4O/c1-12-15(17(22)19-18)16(13-8-4-2-5-9-13)20-21(12)14-10-6-3-7-11-14/h2-11H,18H2,1H3,(H,19,22)

Standard InChI Key:  QDVISOFFGYJOPL-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: 292.34

Molecular Weight (Monoisotopic): 292.1324

AlogP: 2.45

#Rotatable Bonds: 3

Polar Surface Area: 72.94

Molecular Species: NEUTRAL

HBA: 4

HBD: 2

#RO5 Violations: 0

HBA (Lipinski): 5

HBD (Lipinski): 3

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 13.61

CX Basic pKa: 2.69

CX LogP: 2.85

CX LogD: 2.85

Aromatic Rings: 3

Heavy Atoms: 22

QED Weighted: 0.44

Np Likeness Score: -1.54

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