General Information of the Compound
Compound ID
CP0155515
Compound Name
(1R,2R,3R)-2-(2-cyclopropylpyridin-4-yl)-N-hydroxy-3-phenylcyclopropane-1-carboxamide
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Structure
Formula
C18H18N2O2
Molecular Weight
294.354
Canonical SMILES
ONC(=O)[C@@H]1[C@@H]([C@H]1c1ccnc(c1)C1CC1)c1ccccc1
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InChI
InChI=1S/C18H18N2O2/c21-18(20-22)17-15(12-4-2-1-3-5-12)16(17)13-8-9-19-14(10-13)11-6-7-11/h1-5,8-11,15-17,22H,6-7H2,(H,20,21)/t15-,16-,17-/m1/s1
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InChIKey
LASRJNMPYOZRDP-BRWVUGGUSA-N
Physicochemical Property
logP
2.9616
Rotatable Bonds
4
Heavy Atom Count
22
Polar Areas
62.22
Hydrogen Bond Donor Count
2
Hydrogen Bond Acceptor Count
3
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: 60148667
SID: 144076692
ChEMBL ID
CHEMBL3109993
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 = 670 nM
   TI
   LI
   LO
   TS
2
IC50 > 50000 nM
   TI
   LI
   LO
   TS
Biochemical Assays
1 IC50 = 20 nM