ID: ALA2437288

Max Phase: Preclinical

Molecular Formula: C20H14N2O2

Molecular Weight: 314.34

Molecule Type: Small molecule

Representations

Canonical SMILES:  Nc1ccc(-c2ccc(-c3cc(=O)c4ccccc4o3)cc2)cn1

Standard InChI:  InChI=1S/C20H14N2O2/c21-20-10-9-15(12-22-20)13-5-7-14(8-6-13)19-11-17(23)16-3-1-2-4-18(16)24-19/h1-12H,(H2,21,22)

Standard InChI Key:  INWKNEOZVPIMLS-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: 314.34

Molecular Weight (Monoisotopic): 314.1055

AlogP: 4.10

#Rotatable Bonds: 2

Polar Surface Area: 69.12

Molecular Species: NEUTRAL

HBA: 4

HBD: 1

#RO5 Violations: 0

HBA (Lipinski): 4

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 0

CX Acidic pKa:

CX Basic pKa: 6.33

CX LogP: 3.16

CX LogD: 3.13

Aromatic Rings: 4

Heavy Atoms: 24

QED Weighted: 0.60

Np Likeness Score: 0.29

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