General Information of the Compound
Compound ID
CP0349028
Compound Name
N-(2-aminophenyl)-4-[5-(azetidin-1-ylmethyl)-3-cyanopyridin-2-yl]benzamide
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Structure
Formula
C23H21N5O
Molecular Weight
383.455
Canonical SMILES
Nc1ccccc1NC(=O)c1ccc(cc1)-c1ncc(CN2CCC2)cc1C#N
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InChI
InChI=1S/C23H21N5O/c24-13-19-12-16(15-28-10-3-11-28)14-26-22(19)17-6-8-18(9-7-17)23(29)27-21-5-2-1-4-20(21)25/h1-2,4-9,12,14H,3,10-11,15,25H2,(H,27,29)
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InChIKey
MGOAWIRTPOOEAO-UHFFFAOYSA-N
Physicochemical Property
logP
3.66048
Rotatable Bonds
5
Heavy Atom Count
29
Polar Areas
95.04
Hydrogen Bond Donor Count
2
Hydrogen Bond Acceptor Count
5
Complexity
29

"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: 11589054
SID: 16691566
ChEMBL ID
CHEMBL403813
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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Cell Viability or Cytotoxicity Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000067 HCT 116 Homo sapiens (Human)  1
1
IC50 = 138.04 nM
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