General Information of the Compound
Compound ID
CP0179315
Compound Name
N-(2-aminophenyl)-4-(3-methyl-5-{[4-(propan-2-yl)piperazin-1-yl]methyl}pyridin-2-yl)benzamide
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Structure
Formula
C27H33N5O
Molecular Weight
443.595
Canonical SMILES
CC(C)N1CCN(Cc2cnc(c(C)c2)-c2ccc(cc2)C(=O)Nc2ccccc2N)CC1
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InChI
InChI=1S/C27H33N5O/c1-19(2)32-14-12-31(13-15-32)18-21-16-20(3)26(29-17-21)22-8-10-23(11-9-22)27(33)30-25-7-5-4-6-24(25)28/h4-11,16-17,19H,12-15,18,28H2,1-3H3,(H,30,33)
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InChIKey
CZEDAPGUDUPBHW-UHFFFAOYSA-N
Physicochemical Property
logP
4.41752
Rotatable Bonds
6
Heavy Atom Count
33
Polar Areas
74.49
Hydrogen Bond Donor Count
2
Hydrogen Bond Acceptor Count
5
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: 11575878
SID: 16678230
ChEMBL ID
CHEMBL258176
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 = 19.05 nM
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   LI
   LO
   TS
Cell Viability or Cytotoxicity Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000067 HCT 116 Homo sapiens (Human)  1
1
IC50 = 239.88 nM
   TI
   LI
   LO
   TS