General Information of the Compound
Compound ID
CP0053685
Compound Name
(1R,2R,3R)-2-[4-(2-cyclopropyl-1,3-oxazol-5-yl)phenyl]-N-hydroxy-3-phenylcyclopropane-1-carboxamide
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Structure
Formula
C22H20N2O3
Molecular Weight
360.413
Canonical SMILES
ONC(=O)[C@@H]1[C@@H]([C@H]1c1ccc(cc1)-c1cnc(o1)C1CC1)c1ccccc1
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InChI
InChI=1S/C22H20N2O3/c25-21(24-26)20-18(14-4-2-1-3-5-14)19(20)15-8-6-13(7-9-15)17-12-23-22(27-17)16-10-11-16/h1-9,12,16,18-20,26H,10-11H2,(H,24,25)/t18-,19-,20-/m1/s1
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InChIKey
VFVVXZLMBWETAN-VAMGGRTRSA-N
Physicochemical Property
logP
4.2216
Rotatable Bonds
5
Heavy Atom Count
27
Polar Areas
75.36
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: 60148695
SID: 144076728
ChEMBL ID
CHEMBL3109985
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 = 300 nM
   TI
   LI
   LO
   TS
2
IC50 > 50000 nM
   TI
   LI
   LO
   TS
Biochemical Assays
1 IC50 = 40 nM