General Information of the Compound
Compound ID
CP0822716
Compound Name
(1R,2R,3R)-N-hydroxy-2-(2-methylbenzo[d]thiazol-5-yl)-3-phenylcyclopropanecarboxamide
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Structure
Formula
C18H16N2O2S
Molecular Weight
324.405
Canonical SMILES
Cc1nc2cc([C@H]3[C@H](C(=O)NO)[C@@H]3c3ccccc3)ccc2s1
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InChI
InChI=1S/C18H16N2O2S/c1-10-19-13-9-12(7-8-14(13)23-10)16-15(17(16)18(21)20-22)11-5-3-2-4-6-11/h2-9,15-17,22H,1H3,(H,20,21)/t15-,16-,17-/m1/s1
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InChIKey
VUEJEXLJWRWAPG-BRWVUGGUSA-N
Physicochemical Property
logP
3.60732
Rotatable Bonds
3
Heavy Atom Count
23
Polar Areas
62.22
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: 76313986
ChEMBL ID
CHEMBL3109999
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 = 150 nM
   TI
   LI
   LO
   TS
2
IC50 > 50000 nM
   TI
   LI
   LO
   TS
Biochemical Assays
1 IC50 = 10 nM