General Information of the Compound
Compound ID
CP0032464
Compound Name
N-(2-pyrrolidin-1-ylethyl)-4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]benzamide
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Formula
C16H17F3N4O2
Molecular Weight
354.332
Canonical SMILES
FC(F)(F)c1nc(no1)-c1ccc(cc1)C(=O)NCCN1CCCC1
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InChI
InChI=1S/C16H17F3N4O2/c17-16(18,19)15-21-13(22-25-15)11-3-5-12(6-4-11)14(24)20-7-10-23-8-1-2-9-23/h3-6H,1-2,7-10H2,(H,20,24)
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InChIKey
PVQMNPDPHHUNAN-UHFFFAOYSA-N
Physicochemical Property
logP
2.581
Rotatable Bonds
5
Heavy Atom Count
25
Polar Areas
71.26
Hydrogen Bond Donor Count
1
Hydrogen Bond Acceptor Count
5
Complexity
25

"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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ChEMBL ID
CHEMBL4747488
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: PT00994, Histone deacetylase 4
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000081 Jurkat E6.1 Homo sapiens (Human)  1
1
IC50 = 250 nM
   TI
   LI
   LO
   TS
Biochemical Assays
1 IC50 = 30 nM
Protein ID: PT01213, Histone deacetylase 6
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000742 FreeStyle 293-F Homo sapiens (Human)  1
1
IC50 = 9800 nM
   TI
   LI
   LO
   TS