General Information of the Compound
Compound ID
CP0731869
Compound Name
N-Hydroxy-2-((4-(trifluoromethyl)phenyl)sulfonyl)-1,2,3,4-tetrahydroisoquinoline-6-carboxamide
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Structure
Formula
C17H15F3N2O4S
Molecular Weight
400.378
Canonical SMILES
O=C(NO)c1ccc2c(c1)CCN(S(=O)(=O)c1ccc(C(F)(F)F)cc1)C2
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InChI
InChI=1S/C17H15F3N2O4S/c18-17(19,20)14-3-5-15(6-4-14)27(25,26)22-8-7-11-9-12(16(23)21-24)1-2-13(11)10-22/h1-6,9,24H,7-8,10H2,(H,21,23)
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InChIKey
DDMLOTHIGPOJCG-UHFFFAOYSA-N
Physicochemical Property
logP
2.5714
Rotatable Bonds
3
Heavy Atom Count
27
Polar Areas
86.71
Hydrogen Bond Donor Count
2
Hydrogen Bond Acceptor Count
4
Complexity
27

"RO5" indicates the cutoff set by lipinski's rule of five:

(1) Molecular weight less than 500 Dalton;

(2) xlogp less than 5;

(3) No more than 5 hbonddonor (Hydrogen Bond Donor Count);

(4) No more than 10 hbondacc (Hydrogen Bond Acceptor Count);

(5) No more than 10 rotbonds (Rotatable Bond Count).

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PubChem ID
CID: 73333314
ChEMBL ID
CHEMBL2431904
Map of Molecular Bioactivity Related to the Compound
Map of Molecular Bioactivity Related to the Compound

Compound
Cell Line
Protein

Bioactivity Value:

<= 0.1 μM
> 0.1 μM and <= 10 μM
> 10 μM
Imprecise Activity
Table of Molecular Bioactivities Related to the Compound
Protein ID: PT01213, Histone deacetylase 6
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000017 HeLa Homo sapiens (Human)  1
1
IC50 = 1300 nM
   TI
   LI
   LO
   TS
Biochemical Assays
1 IC50 = 60 nM