ID: ALA2431554

Max Phase: Preclinical

Molecular Formula: C20H18N2O6

Molecular Weight: 382.37

Molecule Type: Small molecule

Representations

Canonical SMILES:  COc1cc(-n2c(-c3ccc([N+](=O)[O-])cc3)cccc2=O)cc(OC)c1OC

Standard InChI:  InChI=1S/C20H18N2O6/c1-26-17-11-15(12-18(27-2)20(17)28-3)21-16(5-4-6-19(21)23)13-7-9-14(10-8-13)22(24)25/h4-12H,1-3H3

Standard InChI Key:  IEYRCIGYZNTXIM-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: 382.37

Molecular Weight (Monoisotopic): 382.1165

AlogP: 3.44

#Rotatable Bonds: 6

Polar Surface Area: 92.83

Molecular Species: NEUTRAL

HBA: 7

HBD: 0

#RO5 Violations: 0

HBA (Lipinski): 8

HBD (Lipinski): 0

#RO5 Violations (Lipinski): 0

CX Acidic pKa:

CX Basic pKa:

CX LogP: 2.66

CX LogD: 2.66

Aromatic Rings: 3

Heavy Atoms: 28

QED Weighted: 0.48

Np Likeness Score: -0.77

References

1. Chen T, Luo Y, Hu Y, Yang B, Lu W..  (2013)  Synthesis and biological evaluation of novel 1,6-diaryl pyridin-2(1H)-one analogs.,  64  [PMID:23708235] [10.1016/j.ejmech.2013.04.008]

Source

Source(1):

• Scientific Literature