General Information of the Compound
| Compound ID |
CP0503982
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| Compound Name |
2-(3,3-Diethylthioureido)benzo[b]thiophene-3-carboxylic Acid
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| Structure |
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| Formula |
C14H16N2O2S2
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| Molecular Weight |
308.428
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| Canonical SMILES |
CCN(CC)C(=S)Nc1sc2ccccc2c1C(O)=O
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| InChI |
InChI=1S/C14H16N2O2S2/c1-3-16(4-2)14(19)15-12-11(13(17)18)9-7-5-6-8-10(9)20-12/h5-8H,3-4H2,1-2H3,(H,15,19)(H,17,18)
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| InChIKey |
DILOLRJPQSGFKE-UHFFFAOYSA-N
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| Physicochemical Property |
"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). Show/Hide
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Map of Molecular Bioactivity Related to the Compound
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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 |
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Table of Molecular Bioactivities Related to the Compound
Protein ID: PT02718, Broad substrate specificity ATP-binding cassette transporter ABCG2
Protein ID: PT02516, Multidrug resistance-associated protein 1
Cell Viability or Cytotoxicity Assay
| Cell Line ID | Cell Line Name | Cell Line Organism | |
| CL000239 | OV-2008 | Homo sapiens (Human) | 1 |
| 1 |
IC50 > 100000 nM
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TI
LI
LO
TS
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