General Information of the Compound
Compound ID
CP0761918
Compound Name
(1R,2R,3R)-N-Hydroxy-2-phenyl-3-(6-(trifluoromethyl)-imidazo[2,1-b]thiazol-2-yl)cyclopropanecarboxamide
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Structure
Formula
C16H12F3N3O2S
Molecular Weight
367.352
Canonical SMILES
O=C(NO)[C@@H]1[C@H](c2ccccc2)[C@H]1c1cn2cc(C(F)(F)F)nc2s1
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InChI
InChI=1S/C16H12F3N3O2S/c17-16(18,19)10-7-22-6-9(25-15(22)20-10)12-11(13(12)14(23)21-24)8-4-2-1-3-5-8/h1-7,11-13,24H,(H,21,23)/t11-,12-,13-/m1/s1
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InChIKey
ZPBZEZOXHIVEAF-JHJVBQTASA-N
Physicochemical Property
logP
3.4172
Rotatable Bonds
3
Heavy Atom Count
25
Polar Areas
66.63
Hydrogen Bond Donor Count
2
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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PubChem ID
CID: 76321253
ChEMBL ID
CHEMBL3109998
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 = 1700 nM
   TI
   LI
   LO
   TS
2
IC50 > 50000 nM
   TI
   LI
   LO
   TS
Biochemical Assays
1 IC50 = 200 nM