General Information of the Compound
| Compound ID |
CP0099880
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| Compound Name |
2-[2,2,2-Trichloro-1-(2,2-dimethyl-propionylamino)-ethylamino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylic acid methyl ester
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| Structure |
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| Formula |
C16H21Cl3N2O3S
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| Molecular Weight |
427.781
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| Canonical SMILES |
COC(=O)c1c(NC(NC(=O)C(C)(C)C)C(Cl)(Cl)Cl)sc2CCCc12
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| InChI |
InChI=1S/C16H21Cl3N2O3S/c1-15(2,3)14(23)21-13(16(17,18)19)20-11-10(12(22)24-4)8-6-5-7-9(8)25-11/h13,20H,5-7H2,1-4H3,(H,21,23)
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| InChIKey |
GDPJAJLALUWQKQ-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: PT06109, Geminin
Protein ID: PT02997, Isocitrate dehydrogenase [NADP] cytoplasmic
Protein ID: PT06172, Mothers against decapentaplegic homolog 3