ID: ALA2425970

Max Phase: Preclinical

Molecular Formula: C26H25N3O3

Molecular Weight: 427.50

Molecule Type: Small molecule

Representations

Canonical SMILES:  CCc1nc2ccc(Cc3ccc(C(=O)NO)cc3)cc2c(=O)n1CCc1ccccc1

Standard InChI:  InChI=1S/C26H25N3O3/c1-2-24-27-23-13-10-20(16-19-8-11-21(12-9-19)25(30)28-32)17-22(23)26(31)29(24)15-14-18-6-4-3-5-7-18/h3-13,17,32H,2,14-16H2,1H3,(H,28,30)

Standard InChI Key:  VLBQAJZSHGGUBQ-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: 427.50

Molecular Weight (Monoisotopic): 427.1896

AlogP: 3.91

#Rotatable Bonds: 7

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: 9.20

CX Basic pKa: 6.32

CX LogP: 4.65

CX LogD: 4.61

Aromatic Rings: 4

Heavy Atoms: 32

QED Weighted: 0.35

Np Likeness Score: -1.02

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