ID: ALA2425966

Max Phase: Preclinical

Molecular Formula: C21H20FN3O3

Molecular Weight: 381.41

Molecule Type: Small molecule

Representations

Canonical SMILES:  CCc1nc2cc(/C=C/C(=O)NO)ccc2c(=O)n1CCc1ccc(F)cc1

Standard InChI:  InChI=1S/C21H20FN3O3/c1-2-19-23-18-13-15(6-10-20(26)24-28)5-9-17(18)21(27)25(19)12-11-14-3-7-16(22)8-4-14/h3-10,13,28H,2,11-12H2,1H3,(H,24,26)/b10-6+

Standard InChI Key:  HKISHKJJYBCZQL-UXBLZVDNSA-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: 381.41

Molecular Weight (Monoisotopic): 381.1489

AlogP: 2.86

#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: 5.65

CX LogP: 3.21

CX LogD: 3.20

Aromatic Rings: 3

Heavy Atoms: 28

QED Weighted: 0.39

Np Likeness Score: -1.08

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