General Information of the Compound
Compound ID
CP0161297
Compound Name
N-(2-aminophenyl)-4-{3-cyano-5-[(4-ethylpiperazin-1-yl)methyl]pyridin-2-yl}benzamide
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Structure
Formula
C26H28N6O
Molecular Weight
440.551
Canonical SMILES
CCN1CCN(Cc2cnc(-c3ccc(cc3)C(=O)Nc3ccccc3N)c(c2)C#N)CC1
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InChI
InChI=1S/C26H28N6O/c1-2-31-11-13-32(14-12-31)18-19-15-22(16-27)25(29-17-19)20-7-9-21(10-8-20)26(33)30-24-6-4-3-5-23(24)28/h3-10,15,17H,2,11-14,18,28H2,1H3,(H,30,33)
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InChIKey
ZRGXLBUGKXOXHB-UHFFFAOYSA-N
Physicochemical Property
logP
3.59228
Rotatable Bonds
6
Heavy Atom Count
33
Polar Areas
98.28
Hydrogen Bond Donor Count
2
Hydrogen Bond Acceptor Count
6
Complexity
33

"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: 11619076
SID: 16722000
ChEMBL ID
CHEMBL256985
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: PT00991, Histone deacetylase 1
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000023 BTI-Tn-5B1-4 Trichoplusia ni (Cabbage looper)  1
1
IC50 = 9.772 nM
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   LI
   LO
   TS