General Information of the Compound
Compound ID
CP0848205
Compound Name
(1R,2R,3R)-2-(2,3-Dihydrobenzo[b][1,4]dioxin-6-yl)-N-hydroxy-3-phenylcyclopropanecarboxamide
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Structure
Formula
C18H17NO4
Molecular Weight
311.337
Canonical SMILES
O=C(NO)[C@@H]1[C@H](c2ccccc2)[C@H]1c1ccc2c(c1)OCCO2
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InChI
InChI=1S/C18H17NO4/c20-18(19-21)17-15(11-4-2-1-3-5-11)16(17)12-6-7-13-14(10-12)23-9-8-22-13/h1-7,10,15-17,21H,8-9H2,(H,19,20)/t15-,16-,17-/m1/s1
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InChIKey
URJLVXHCZQRHBV-BRWVUGGUSA-N
Physicochemical Property
logP
2.4604
Rotatable Bonds
3
Heavy Atom Count
23
Polar Areas
67.79
Hydrogen Bond Donor Count
2
Hydrogen Bond Acceptor Count
4
Complexity
23

"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: 60148648
SID: 144076667
ChEMBL ID
CHEMBL3109979
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)  2
1
IC50 = 620 nM
   TI
   LI
   LO
   TS
2
IC50 > 50000 nM
   TI
   LI
   LO
   TS
Biochemical Assays
1 IC50 = 30 nM