ID: ALA464678

Max Phase: Preclinical

Molecular Formula: C25H18N2O4

Molecular Weight: 410.43

Molecule Type: Small molecule

Representations

Canonical SMILES:  COc1ccc(-c2nn(-c3ccccc3)cc2-c2oc3ccccc3c(=O)c2O)cc1

Standard InChI:  InChI=1S/C25H18N2O4/c1-30-18-13-11-16(12-14-18)22-20(15-27(26-22)17-7-3-2-4-8-17)25-24(29)23(28)19-9-5-6-10-21(19)31-25/h2-15,29H,1H3

Standard InChI Key:  FHGRAUOGWFFTLL-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: 410.43

Molecular Weight (Monoisotopic): 410.1267

AlogP: 5.03

#Rotatable Bonds: 4

Polar Surface Area: 77.49

Molecular Species: NEUTRAL

HBA: 6

HBD: 1

#RO5 Violations: 1

HBA (Lipinski): 6

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 8.91

CX Basic pKa: 1.02

CX LogP: 4.68

CX LogD: 4.67

Aromatic Rings: 5

Heavy Atoms: 31

QED Weighted: 0.45

Np Likeness Score: -0.48

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