ID: ALA2260912

Max Phase: Preclinical

Molecular Formula: C23H18N4O4S

Molecular Weight: 446.49

Molecule Type: Small molecule

Representations

Canonical SMILES:  NS(=O)(=O)NC(=O)c1nn(-c2ccccc2)c(-c2ccccc2)c1C(=O)c1ccccc1

Standard InChI:  InChI=1S/C23H18N4O4S/c24-32(30,31)26-23(29)20-19(22(28)17-12-6-2-7-13-17)21(16-10-4-1-5-11-16)27(25-20)18-14-8-3-9-15-18/h1-15H,(H,26,29)(H2,24,30,31)

Standard InChI Key:  UEHURQNSYWSSCV-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: 446.49

Molecular Weight (Monoisotopic): 446.1049

AlogP: 2.70

#Rotatable Bonds: 6

Polar Surface Area: 124.15

Molecular Species: ACID

HBA: 6

HBD: 2

#RO5 Violations: 0

HBA (Lipinski): 8

HBD (Lipinski): 3

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 3.76

CX Basic pKa:

CX LogP: 3.35

CX LogD: 2.41

Aromatic Rings: 4

Heavy Atoms: 32

QED Weighted: 0.44

Np Likeness Score: -0.84

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