ID: ALA2425963

Max Phase: Preclinical

Molecular Formula: C22H21N3O3

Molecular Weight: 375.43

Molecule Type: Small molecule

Representations

Canonical SMILES:  O=C(/C=C/c1ccc2c(=O)n(CCc3ccccc3)c(C3CC3)nc2c1)NO

Standard InChI:  InChI=1S/C22H21N3O3/c26-20(24-28)11-7-16-6-10-18-19(14-16)23-21(17-8-9-17)25(22(18)27)13-12-15-4-2-1-3-5-15/h1-7,10-11,14,17,28H,8-9,12-13H2,(H,24,26)/b11-7+

Standard InChI Key:  KOGSPXQDGNAZKQ-YRNVUSSQSA-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: 375.43

Molecular Weight (Monoisotopic): 375.1583

AlogP: 3.04

#Rotatable Bonds: 6

Polar Surface Area: 84.22

Molecular Species: NEUTRAL

HBA: 5

HBD: 2

#RO5 Violations: 0

HBA (Lipinski): 6

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 9.55

CX Basic pKa: 5.55

CX LogP: 3.14

CX LogD: 3.13

Aromatic Rings: 3

Heavy Atoms: 28

QED Weighted: 0.39

Np Likeness Score: -0.59

References

1. Yu CW, Chang PT, Hsin LW, Chern JW..  (2013)  Quinazolin-4-one derivatives as selective histone deacetylase-6 inhibitors for the treatment of Alzheimer's disease.,  56  (17): [PMID:23905680] [10.1021/jm400564j]

Source

Source(1):

• Scientific Literature