General Information of the Compound
Compound ID
CP0467843
Compound Name
Dimethyl 2,2 -Trithiobis(1H-indole-3-acetate)
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Structure
Formula
C22H20N2O4S3
Molecular Weight
472.613
Canonical SMILES
COC(=O)Cc1c(SSSc2[nH]c3ccccc3c2CC(=O)OC)[nH]c2ccccc12
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InChI
InChI=1S/C22H20N2O4S3/c1-27-19(25)11-15-13-7-3-5-9-17(13)23-21(15)29-31-30-22-16(12-20(26)28-2)14-8-4-6-10-18(14)24-22/h3-10,23-24H,11-12H2,1-2H3
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InChIKey
HQPKCMPXXDIADR-UHFFFAOYSA-N
Physicochemical Property
logP
5.5278
Rotatable Bonds
8
Heavy Atom Count
31
Polar Areas
84.18
Hydrogen Bond Donor Count
2
Hydrogen Bond Acceptor Count
7
Complexity
31

"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: 5328557
ChEMBL ID
CHEMBL79621
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: PT00922, Epidermal growth factor receptor
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000052 A-431 Homo sapiens (Human)  1
1
IC50 = 35000 nM
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   LI
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   TS
Cell Viability or Cytotoxicity Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000035 NIH 3T3 Mus musculus (Mouse)  1
1
IC50 = 1000 nM
   TI
   LI
   LO
   TS