ID: ALA3099515

Max Phase: Preclinical

Molecular Formula: C27H24N4O4

Molecular Weight: 468.51

Molecule Type: Small molecule

Representations

Canonical SMILES:  COc1cc(-c2nn(-c3ccccc3)c(C)c2-c2nnc(-c3ccccc3)o2)cc(OC)c1OC

Standard InChI:  InChI=1S/C27H24N4O4/c1-17-23(27-29-28-26(35-27)18-11-7-5-8-12-18)24(30-31(17)20-13-9-6-10-14-20)19-15-21(32-2)25(34-4)22(16-19)33-3/h5-16H,1-4H3

Standard InChI Key:  VLGXCUGKEIVWQJ-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: 468.51

Molecular Weight (Monoisotopic): 468.1798

AlogP: 5.59

#Rotatable Bonds: 7

Polar Surface Area: 84.43

Molecular Species: NEUTRAL

HBA: 8

HBD: 0

#RO5 Violations: 1

HBA (Lipinski): 8

HBD (Lipinski): 0

#RO5 Violations (Lipinski): 1

CX Acidic pKa:

CX Basic pKa: 1.27

CX LogP: 4.85

CX LogD: 4.85

Aromatic Rings: 5

Heavy Atoms: 35

QED Weighted: 0.31

Np Likeness Score: -0.86

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