ID: ALA2263271

Max Phase: Preclinical

Molecular Formula: C28H24N2O3

Molecular Weight: 436.51

Molecule Type: Small molecule

Representations

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

Standard InChI:  InChI=1S/C28H24N2O3/c1-3-23(31)19-15-17-22(18-16-19)30-27(20-11-7-5-8-12-20)25(26(29-30)24(32)4-2)28(33)21-13-9-6-10-14-21/h5-18H,3-4H2,1-2H3

Standard InChI Key:  LZDMGIHXYCGWHT-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: 436.51

Molecular Weight (Monoisotopic): 436.1787

AlogP: 5.96

#Rotatable Bonds: 8

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: 5.99

CX LogD: 5.99

Aromatic Rings: 4

Heavy Atoms: 33

QED Weighted: 0.32

Np Likeness Score: -0.70

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