General Information of the Compound
Compound ID
CP0487642
Compound Name
(4-Methylpiperazin-1-yl)-acetic acid (2-hydroxy-benzylidene)-hydrazide, 4
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Structure
Formula
C14H20N4O2
Molecular Weight
276.34
Canonical SMILES
CN1CCN(CC(=O)N\N=C\c2ccccc2O)CC1
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InChI
InChI=1S/C14H20N4O2/c1-17-6-8-18(9-7-17)11-14(20)16-15-10-12-4-2-3-5-13(12)19/h2-5,10,19H,6-9,11H2,1H3,(H,16,20)/b15-10+
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InChIKey
JPBCJCBFGXBBQY-XNTDXEJSSA-N
Physicochemical Property
logP
0.0897
Rotatable Bonds
4
Heavy Atom Count
20
Polar Areas
68.17
Hydrogen Bond Donor Count
2
Hydrogen Bond Acceptor Count
5
Complexity
20

"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: 135533972
ChEMBL ID
CHEMBL1221937
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: PT01014, Caspase-3
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000018 HL-60 Homo sapiens (Human)  1
1
IC50 > 100000 nM
   TI
   LI
   LO
   TS