ID: ALA2263277

Max Phase: Preclinical

Molecular Formula: C40H32N6O5

Molecular Weight: 676.73

Molecule Type: Small molecule

Representations

Canonical SMILES:  O=C(NCc1ccccc1)NC(=O)c1ccc(-n2nc(C(=O)NC(=O)NCc3ccccc3)c(C(=O)c3ccccc3)c2-c2ccccc2)cc1

Standard InChI:  InChI=1S/C40H32N6O5/c47-36(30-19-11-4-12-20-30)33-34(38(49)44-40(51)42-26-28-15-7-2-8-16-28)45-46(35(33)29-17-9-3-10-18-29)32-23-21-31(22-24-32)37(48)43-39(50)41-25-27-13-5-1-6-14-27/h1-24H,25-26H2,(H2,41,43,48,50)(H2,42,44,49,51)

Standard InChI Key:  BHPZFIORTBJVFG-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: 676.73

Molecular Weight (Monoisotopic): 676.2434

AlogP: 6.05

#Rotatable Bonds: 10

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: 10.49

CX Basic pKa:

CX LogP: 6.38

CX LogD: 6.38

Aromatic Rings: 6

Heavy Atoms: 51

QED Weighted: 0.13

Np Likeness Score: -0.87

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