ID: ALA2263287

Max Phase: Preclinical

Molecular Formula: C26H20N2O3

Molecular Weight: 408.46

Molecule Type: Small molecule

Representations

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

Standard InChI:  InChI=1S/C26H20N2O3/c1-17(29)19-13-15-22(16-14-19)28-25(20-9-5-3-6-10-20)23(24(27-28)18(2)30)26(31)21-11-7-4-8-12-21/h3-16H,1-2H3

Standard InChI Key:  YCLNTEONGJZBHW-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: 408.46

Molecular Weight (Monoisotopic): 408.1474

AlogP: 5.18

#Rotatable Bonds: 6

Polar Surface Area: 69.03

Molecular Species: NEUTRAL

HBA: 5

HBD: 0

#RO5 Violations: 1

HBA (Lipinski): 5

HBD (Lipinski): 0

#RO5 Violations (Lipinski): 1

CX Acidic pKa:

CX Basic pKa:

CX LogP: 4.59

CX LogD: 4.59

Aromatic Rings: 4

Heavy Atoms: 31

QED Weighted: 0.41

Np Likeness Score: -0.71

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