General Information of the Compound
Compound ID
CP0921509
Compound Name
(1R,2R,3R)-2-(2-Cyclopropylpyrimidin-5-yl)-N-hydroxy-3-phenylcyclopropanecarboxamide
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Structure
Formula
C17H17N3O2
Molecular Weight
295.342
Canonical SMILES
O=C(NO)[C@@H]1[C@H](c2ccccc2)[C@H]1c1cnc(C2CC2)nc1
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InChI
InChI=1S/C17H17N3O2/c21-17(20-22)15-13(10-4-2-1-3-5-10)14(15)12-8-18-16(19-9-12)11-6-7-11/h1-5,8-9,11,13-15,22H,6-7H2,(H,20,21)/t13-,14-,15-/m1/s1
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InChIKey
XOLGCEWZVMNXSP-RBSFLKMASA-N
Physicochemical Property
logP
2.3566
Rotatable Bonds
4
Heavy Atom Count
22
Polar Areas
75.11
Hydrogen Bond Donor Count
2
Hydrogen Bond Acceptor Count
4
Complexity
22

"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: 60148834
SID: 144076877
ChEMBL ID
CHEMBL3109991
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 = 3400 nM
   TI
   LI
   LO
   TS
2
IC50 > 50000 nM
   TI
   LI
   LO
   TS
Biochemical Assays
1 IC50 = 500 nM