ID: ALA2425964

Max Phase: Preclinical

Molecular Formula: C22H23N3O3

Molecular Weight: 377.44

Molecule Type: Small molecule

Representations

Canonical SMILES:  CC(C)c1nc2cc(/C=C/C(=O)NO)ccc2c(=O)n1CCc1ccccc1

Standard InChI:  InChI=1S/C22H23N3O3/c1-15(2)21-23-19-14-17(9-11-20(26)24-28)8-10-18(19)22(27)25(21)13-12-16-6-4-3-5-7-16/h3-11,14-15,28H,12-13H2,1-2H3,(H,24,26)/b11-9+

Standard InChI Key:  SDVRJMHVMXPKQZ-PKNBQFBNSA-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: 377.44

Molecular Weight (Monoisotopic): 377.1739

AlogP: 3.28

#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: 5.71

CX LogP: 3.61

CX LogD: 3.59

Aromatic Rings: 3

Heavy Atoms: 28

QED Weighted: 0.39

Np Likeness Score: -0.60

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