ID: ALA2263272

Max Phase: Preclinical

Molecular Formula: C24H18N4O3

Molecular Weight: 410.43

Molecule Type: Small molecule

Representations

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

Standard InChI:  InChI=1S/C24H18N4O3/c25-23(30)17-11-13-18(14-12-17)28-21(15-7-3-1-4-8-15)19(20(27-28)24(26)31)22(29)16-9-5-2-6-10-16/h1-14H,(H2,25,30)(H2,26,31)

Standard InChI Key:  UNPICQCBYRRPQC-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: 410.43

Molecular Weight (Monoisotopic): 410.1379

AlogP: 2.97

#Rotatable Bonds: 6

Polar Surface Area: 121.07

Molecular Species: NEUTRAL

HBA: 5

HBD: 2

#RO5 Violations: 0

HBA (Lipinski): 7

HBD (Lipinski): 4

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 13.22

CX Basic pKa:

CX LogP: 3.17

CX LogD: 3.17

Aromatic Rings: 4

Heavy Atoms: 31

QED Weighted: 0.47

Np Likeness Score: -0.90

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