ID: ALA2263278

Max Phase: Preclinical

Molecular Formula: C38H28N6O5

Molecular Weight: 648.68

Molecule Type: Small molecule

Representations

Canonical SMILES:  O=C(NC(=O)c1ccc(-n2nc(C(=O)NC(=O)Nc3ccccc3)c(C(=O)c3ccccc3)c2-c2ccccc2)cc1)Nc1ccccc1

Standard InChI:  InChI=1S/C38H28N6O5/c45-34(26-15-7-2-8-16-26)31-32(36(47)42-38(49)40-29-19-11-4-12-20-29)43-44(33(31)25-13-5-1-6-14-25)30-23-21-27(22-24-30)35(46)41-37(48)39-28-17-9-3-10-18-28/h1-24H,(H2,39,41,46,48)(H2,40,42,47,49)

Standard InChI Key:  JHMINSZHRQCZJN-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: 648.68

Molecular Weight (Monoisotopic): 648.2121

AlogP: 6.69

#Rotatable Bonds: 8

Polar Surface Area: 151.29

Molecular Species: NEUTRAL

HBA: 7

HBD: 4

#RO5 Violations: 2

HBA (Lipinski): 11

HBD (Lipinski): 4

#RO5 Violations (Lipinski): 3

CX Acidic pKa: 10.12

CX Basic pKa:

CX LogP: 6.97

CX LogD: 6.96

Aromatic Rings: 6

Heavy Atoms: 49

QED Weighted: 0.14

Np Likeness Score: -0.92

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