ID: ALA465519

Max Phase: Preclinical

Molecular Formula: C24H15BrN2O3

Molecular Weight: 459.30

Molecule Type: Small molecule

Representations

Canonical SMILES:  O=c1c(O)c(-c2cn(-c3ccccc3)nc2-c2ccc(Br)cc2)oc2ccccc12

Standard InChI:  InChI=1S/C24H15BrN2O3/c25-16-12-10-15(11-13-16)21-19(14-27(26-21)17-6-2-1-3-7-17)24-23(29)22(28)18-8-4-5-9-20(18)30-24/h1-14,29H

Standard InChI Key:  NJUGFELFJKTJGP-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: 459.30

Molecular Weight (Monoisotopic): 458.0266

AlogP: 5.78

#Rotatable Bonds: 3

Polar Surface Area: 68.26

Molecular Species: NEUTRAL

HBA: 5

HBD: 1

#RO5 Violations: 1

HBA (Lipinski): 5

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 8.74

CX Basic pKa: 0.96

CX LogP: 5.61

CX LogD: 5.59

Aromatic Rings: 5

Heavy Atoms: 30

QED Weighted: 0.37

Np Likeness Score: -0.58

References

1. Prakash O, Kumar R, Parkash V..  (2008)  Synthesis and antifungal activity of some new 3-hydroxy-2-(1-phenyl-3-aryl-4-pyrazolyl) chromones.,  43  (2): [PMID:17555846] [10.1016/j.ejmech.2007.04.004]

Source

Source(1):

• Scientific Literature