General Information of the Compound
Compound ID
CP0073141
Compound Name
(1R,2R,3R)-2-[3-(5-fluoropyrimidin-2-yl)phenyl]-N-hydroxy-3-phenylcyclopropane-1-carboxamide
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Structure
Formula
C20H16FN3O2
Molecular Weight
349.365
Canonical SMILES
ONC(=O)[C@@H]1[C@@H]([C@H]1c1cccc(c1)-c1ncc(F)cn1)c1ccccc1
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InChI
InChI=1S/C20H16FN3O2/c21-15-10-22-19(23-11-15)14-8-4-7-13(9-14)17-16(18(17)20(25)24-26)12-5-2-1-3-6-12/h1-11,16-18,26H,(H,24,25)/t16-,17-,18-/m1/s1
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InChIKey
HTJUXGFUOHWOLU-KZNAEPCWSA-N
Physicochemical Property
logP
3.2853
Rotatable Bonds
4
Heavy Atom Count
26
Polar Areas
75.11
Hydrogen Bond Donor Count
2
Hydrogen Bond Acceptor Count
4
Complexity
26

"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: 60148712
SID: 144076746
ChEMBL ID
CHEMBL3110016
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 = 1000 nM
   TI
   LI
   LO
   TS
2
IC50 > 50000 nM
   TI
   LI
   LO
   TS
Biochemical Assays
1 IC50 = 100 nM