ID: ALA3099508

Max Phase: Preclinical

Molecular Formula: C24H20N4O2

Molecular Weight: 396.45

Molecule Type: Small molecule

Representations

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

Standard InChI:  InChI=1S/C24H20N4O2/c1-17-21(24(30)26-25-23(29)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,(H,25,29)(H,26,30)

Standard InChI Key:  UNRVWMFAILHFPP-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: 396.45

Molecular Weight (Monoisotopic): 396.1586

AlogP: 3.92

#Rotatable Bonds: 4

Polar Surface Area: 76.02

Molecular Species: NEUTRAL

HBA: 4

HBD: 2

#RO5 Violations: 0

HBA (Lipinski): 6

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 9.00

CX Basic pKa: 1.25

CX LogP: 4.41

CX LogD: 4.40

Aromatic Rings: 4

Heavy Atoms: 30

QED Weighted: 0.51

Np Likeness Score: -1.38

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