General Information of the Compound
Compound ID
CP0749497
Compound Name
(1R,2R,3R)-2-(3-Fluoro-4-(5-methyl-1H-imidazol-2-yl)-phenyl)-N-hydroxy-3-phenylcyclopropanecarboxamide
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Structure
Formula
C20H18FN3O2
Molecular Weight
351.381
Canonical SMILES
Cc1cnc(-c2ccc([C@H]3[C@H](C(=O)NO)[C@@H]3c3ccccc3)cc2F)[nH]1
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InChI
InChI=1S/C20H18FN3O2/c1-11-10-22-19(23-11)14-8-7-13(9-15(14)21)17-16(18(17)20(25)24-26)12-5-3-2-4-6-12/h2-10,16-18,26H,1H3,(H,22,23)(H,24,25)/t16-,17-,18-/m1/s1
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InChIKey
FGLFPBNDHWBRRY-KZNAEPCWSA-N
Physicochemical Property
logP
3.52682
Rotatable Bonds
4
Heavy Atom Count
26
Polar Areas
78.01
Hydrogen Bond Donor Count
3
Hydrogen Bond Acceptor Count
3
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: 60148950
SID: 144077001
ChEMBL ID
CHEMBL3110019
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 = 400 nM
   TI
   LI
   LO
   TS
2
IC50 > 50000 nM
   TI
   LI
   LO
   TS
Biochemical Assays
1 IC50 = 60 nM