ID: ALA2437290

Max Phase: Preclinical

Molecular Formula: C21H13ClO3

Molecular Weight: 348.79

Molecule Type: Small molecule

Representations

Canonical SMILES:  O=c1cc(-c2ccc(Oc3ccc(Cl)cc3)cc2)oc2ccccc12

Standard InChI:  InChI=1S/C21H13ClO3/c22-15-7-11-17(12-8-15)24-16-9-5-14(6-10-16)21-13-19(23)18-3-1-2-4-20(18)25-21/h1-13H

Standard InChI Key:  AIZTWJVKZIIEBP-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: 348.79

Molecular Weight (Monoisotopic): 348.0553

AlogP: 5.91

#Rotatable Bonds: 3

Polar Surface Area: 39.44

Molecular Species: NEUTRAL

HBA: 3

HBD: 0

#RO5 Violations: 1

HBA (Lipinski): 3

HBD (Lipinski): 0

#RO5 Violations (Lipinski): 1

CX Acidic pKa:

CX Basic pKa:

CX LogP: 5.07

CX LogD: 5.07

Aromatic Rings: 4

Heavy Atoms: 25

QED Weighted: 0.46

Np Likeness Score: -0.15

References

1. Rodrigues T, Ressurreição AS, da Cruz FP, Albuquerque IS, Gut J, Carrasco MP, Gonçalves D, Guedes RC, dos Santos DJ, Mota MM, Rosenthal PJ, Moreira R, Prudêncio M, Lopes F..  (2013)  Flavones as isosteres of 4(1H)-quinolones: discovery of ligand efficient and dual stage antimalarial lead compounds.,  69  [PMID:24125849] [10.1016/j.ejmech.2013.09.008]

Source

Source(1):

• Scientific Literature