Standard InChI: InChI=1S/C20H32N4O3S/c1-4-7-12-21-20(28)22-17-15-16(9-11-19(25)23-26)8-10-18(17)27-14-13-24(5-2)6-3/h8-11,15,26H,4-7,12-14H2,1-3H3,(H,23,25)(H2,21,22,28)/b11-9+
Standard InChI Key: ANZLOLYTGQBPAB-PKNBQFBNSA-N
Associated Targets(Human)
OVCAR-5 45555 Activities
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NCI-H460 60772 Activities
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MDA-MB-435 38290 Activities
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MCF7 126967 Activities
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HCT-116 91556 Activities
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Histone deacetylase 6747 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
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Properties
Molecular Weight: 408.57
Molecular Weight (Monoisotopic): 408.2195
AlogP: 3.01
#Rotatable Bonds: 12
Polar Surface Area: 85.86
Molecular Species: BASE
HBA: 5
HBD: 4
#RO5 Violations: 0
HBA (Lipinski): 7
HBD (Lipinski): 4
#RO5 Violations (Lipinski): 0
CX Acidic pKa: 9.74
CX Basic pKa: 9.09
CX LogP: 2.69
CX LogD: 1.38
Aromatic Rings: 1
Heavy Atoms: 28
QED Weighted: 0.14
Np Likeness Score: -1.19
References
1.Ning C, Bi Y, He Y, Huang W, Liu L, Li Y, Zhang S, Liu X, Yu N.. (2013) Design, synthesis and biological evaluation of di-substituted cinnamic hydroxamic acids bearing urea/thiourea unit as potent histone deacetylase inhibitors., 23 (23):[PMID:24119555][10.1016/j.bmcl.2013.09.051]
