General Information of the Compound
Compound ID
CP0822681
Compound Name
(1R,2R,3R)-2-(2-cyclopropylbenzo[d]oxazol-5-yl)-N-hydroxy-3-phenylcyclopropanecarboxamide
    Show/Hide
Structure
Formula
C20H18N2O3
Molecular Weight
334.375
Canonical SMILES
O=C(NO)[C@@H]1[C@H](c2ccccc2)[C@H]1c1ccc2oc(C3CC3)nc2c1
    Show/Hide
InChI
InChI=1S/C20H18N2O3/c23-19(22-24)18-16(11-4-2-1-3-5-11)17(18)13-8-9-15-14(10-13)21-20(25-15)12-6-7-12/h1-5,8-10,12,16-18,24H,6-7H2,(H,22,23)/t16-,17-,18-/m1/s1
    Show/Hide
InChIKey
AABRILTZMFCPOO-KZNAEPCWSA-N
Physicochemical Property
logP
3.7078
Rotatable Bonds
4
Heavy Atom Count
25
Polar Areas
75.36
Hydrogen Bond Donor Count
2
Hydrogen Bond Acceptor Count
4
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).

    Show/Hide
Click to Show/Hide the External Link(s) of This Compound
PubChem ID
CID: 76317533
ChEMBL ID
CHEMBL3110000
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 = 410 nM
   TI
   LI
   LO
   TS
2
IC50 > 50000 nM
   TI
   LI
   LO
   TS
Biochemical Assays
1 IC50 = 40 nM