General Information of the Compound
Compound ID
CP0151687
Compound Name
4-N-hydroxy-1-N-[4-methyl-3-[(5-pyridin-3-yl-1,3-thiazol-2-yl)amino]phenyl]benzene-1,4-dicarboxamide
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Structure
Formula
C23H19N5O3S
Molecular Weight
445.504
Canonical SMILES
Cc1ccc(NC(=O)c2ccc(cc2)C(=O)NO)cc1Nc1ncc(s1)-c1cccnc1
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InChI
InChI=1S/C23H19N5O3S/c1-14-4-9-18(26-21(29)15-5-7-16(8-6-15)22(30)28-31)11-19(14)27-23-25-13-20(32-23)17-3-2-10-24-12-17/h2-13,31H,1H3,(H,25,27)(H,26,29)(H,28,30)
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InChIKey
PPWZJWBTTSZJNT-UHFFFAOYSA-N
Physicochemical Property
logP
4.62842
Rotatable Bonds
6
Heavy Atom Count
32
Polar Areas
116.24
Hydrogen Bond Donor Count
4
Hydrogen Bond Acceptor Count
7
Complexity
32

"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: 44572581
ChEMBL ID
CHEMBL521652
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
CL000006 HEK293 Homo sapiens (Human)  1
1
IC50 = 170 nM
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Protein ID: PT01213, Histone deacetylase 6
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000006 HEK293 Homo sapiens (Human)  1
1
IC50 = 89 nM
   TI
   LI
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   TS
Cell Viability or Cytotoxicity Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000002 K-562 Homo sapiens (Human)  1
1
IC50 = 3400 nM
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