ID: ALA2263276

Max Phase: Preclinical

Molecular Formula: C28H24N6O5

Molecular Weight: 524.54

Molecule Type: Small molecule

Representations

Canonical SMILES:  CNC(=O)NC(=O)c1ccc(-n2nc(C(=O)NC(=O)NC)c(C(=O)c3ccccc3)c2-c2ccccc2)cc1

Standard InChI:  InChI=1S/C28H24N6O5/c1-29-27(38)31-25(36)19-13-15-20(16-14-19)34-23(17-9-5-3-6-10-17)21(24(35)18-11-7-4-8-12-18)22(33-34)26(37)32-28(39)30-2/h3-16H,1-2H3,(H2,29,31,36,38)(H2,30,32,37,39)

Standard InChI Key:  MQZBAMDZNIHJBW-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: 524.54

Molecular Weight (Monoisotopic): 524.1808

AlogP: 2.91

#Rotatable Bonds: 6

Polar Surface Area: 151.29

Molecular Species: NEUTRAL

HBA: 7

HBD: 4

#RO5 Violations: 1

HBA (Lipinski): 11

HBD (Lipinski): 4

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 10.56

CX Basic pKa:

CX LogP: 2.93

CX LogD: 2.93

Aromatic Rings: 4

Heavy Atoms: 39

QED Weighted: 0.28

Np Likeness Score: -0.95

References

1. Bildirici I, Sener A, Atalan E, Battal A, Genc H.  (2009)  Synthesis and antibacterial activity of 4-benzoyl-1-(4-carboxy-phenyl)-5-phenyl-1H-pyrazole-3-carboxylic acid and derivatives,  18  (5): [10.1007/s00044-008-9130-3]

Source

Source(1):

• Scientific Literature