General Information of the Compound
Compound ID
CP0398445
Compound Name
2-(N-Acetamido)-ethyl 2-(4-methoxyphenyl)-2-oxoethyl trithiocarbonate
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Structure
Formula
C14H17NO3S3
Molecular Weight
343.495
Canonical SMILES
COc1ccc(cc1)C(=O)CSC(=S)SCCNC(C)=O
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InChI
InChI=1S/C14H17NO3S3/c1-10(16)15-7-8-20-14(19)21-9-13(17)11-3-5-12(18-2)6-4-11/h3-6H,7-9H2,1-2H3,(H,15,16)
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InChIKey
LZLNSVYYUNMJAV-UHFFFAOYSA-N
Physicochemical Property
logP
2.7653
Rotatable Bonds
7
Heavy Atom Count
21
Polar Areas
55.4
Hydrogen Bond Donor Count
1
Hydrogen Bond Acceptor Count
6
Complexity
21

"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: 24894419
SID: 53778628
ChEMBL ID
CHEMBL493872
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 = 7510 nM
   TI
   LI
   LO
   TS
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 = 1640 nM
   TI
   LI
   LO
   TS
Cell Viability or Cytotoxicity Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000017 HeLa Homo sapiens (Human)  1
1
IC50 = 11100 nM
   TI
   LI
   LO
   TS