General Information of the Compound
Compound ID
CP0532389
Compound Name
2,3-Dihydro-2-thioxo-1H-indole-3-butanoic Acid
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Structure
Formula
C12H13NO2S
Molecular Weight
235.308
Canonical SMILES
OC(=O)CCCC1C(=S)Nc2ccccc12
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InChI
InChI=1S/C12H13NO2S/c14-11(15)7-3-5-9-8-4-1-2-6-10(8)13-12(9)16/h1-2,4,6,9H,3,5,7H2,(H,13,16)(H,14,15)
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InChIKey
OKZLZNFBUWVBMP-UHFFFAOYSA-N
Physicochemical Property
logP
2.778
Rotatable Bonds
4
Heavy Atom Count
16
Polar Areas
49.33
Hydrogen Bond Donor Count
2
Hydrogen Bond Acceptor Count
2
Complexity
16

"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: 5328543
ChEMBL ID
CHEMBL84513
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 = 6700 nM
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