Standard InChI: InChI=1S/C21H20FN3O3/c1-2-19-23-18-13-17(22)15(8-9-20(26)24-28)12-16(18)21(27)25(19)11-10-14-6-4-3-5-7-14/h3-9,12-13,28H,2,10-11H2,1H3,(H,24,26)/b9-8+
Standard InChI Key: NAMOJMZBPJZNOD-CMDGGOBGSA-N
Associated Targets(Human)
Poly [ADP-ribose] polymerase-1 6206 Activities
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SH-SY5Y 11521 Activities
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Histone deacetylase 11 967 Activities
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Histone deacetylase 6 20808 Activities
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Histone deacetylase 8 4516 Activities
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Histone deacetylase 2 3971 Activities
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Histone deacetylase 1 10854 Activities
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Associated Targets(non-human)
Vero 26788 Activities
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PC-12 7051 Activities
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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
Drug Indications
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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: 4.96
CX LogP: 3.21
CX LogD: 3.20
Aromatic Rings: 3
Heavy Atoms: 28
QED Weighted: 0.39
Np Likeness Score: -1.13
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]
