ID: ALA2260916

Max Phase: Preclinical

Molecular Formula: C23H15N3O2

Molecular Weight: 365.39

Molecule Type: Small molecule

Representations

Canonical SMILES:  O=c1onc(-c2ccccc2)c2c(-c3ccccc3)n(-c3ccccc3)nc12

Standard InChI:  InChI=1S/C23H15N3O2/c27-23-21-19(20(25-28-23)16-10-4-1-5-11-16)22(17-12-6-2-7-13-17)26(24-21)18-14-8-3-9-15-18/h1-15H

Standard InChI Key:  OKDKTIRYVZNQQM-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: 365.39

Molecular Weight (Monoisotopic): 365.1164

AlogP: 4.71

#Rotatable Bonds: 3

Polar Surface Area: 60.92

Molecular Species: NEUTRAL

HBA: 5

HBD: 0

#RO5 Violations: 0

HBA (Lipinski): 5

HBD (Lipinski): 0

#RO5 Violations (Lipinski): 0

CX Acidic pKa:

CX Basic pKa:

CX LogP: 5.50

CX LogD: 5.50

Aromatic Rings: 5

Heavy Atoms: 28

QED Weighted: 0.46

Np Likeness Score: -0.94

References

1. Bildirici I, Sener A, Tozlu I.  (2007)  Further derivatives of 4-benzoyl-1,5-diphenyl-1H-pyrazole-3-carboxylic acid and their antibacterial activities,  16  (7): [10.1007/s00044-007-9082-z]

Source

Source(1):

• Scientific Literature