General Information of the Compound
Compound ID
CP0376927
Compound Name
(1R,2S,3S)-N-hydroxy-1-methyl-2-[4-(5-methylpyrimidin-2-yl)phenyl]-3-phenylcyclopropane-1-carboxamide
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Structure
Formula
C22H21N3O2
Molecular Weight
359.429
Canonical SMILES
Cc1cnc(nc1)-c1ccc(cc1)[C@@H]1[C@@H](c2ccccc2)[C@@]1(C)C(=O)NO
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InChI
InChI=1S/C22H21N3O2/c1-14-12-23-20(24-13-14)17-10-8-16(9-11-17)19-18(15-6-4-3-5-7-15)22(19,2)21(26)25-27/h3-13,18-19,27H,1-2H3,(H,25,26)/t18-,19-,22-/m1/s1
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InChIKey
IFWFKBLRTALKJO-WOIUINJBSA-N
Physicochemical Property
logP
3.84472
Rotatable Bonds
4
Heavy Atom Count
27
Polar Areas
75.11
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: 127028836
ChEMBL ID
CHEMBL3793569
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)  1
1
IC50 = 730 nM
   TI
   LI
   LO
   TS
Biochemical Assays
1 IC50 = 50 nM