General Information of the Compound
| Compound ID |
CP0472359
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| Compound Name |
ethyl 2-[[2-anilino-4-(4-methylphenyl)-1,3-thiazole-5-carbonyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
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| Structure |
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| Formula |
C28H27N3O3S2
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| Molecular Weight |
517.676
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| Canonical SMILES |
CCOC(=O)c1c(NC(=O)c2sc(Nc3ccccc3)nc2-c2ccc(C)cc2)sc2CCCCc12
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| InChI |
InChI=1S/C28H27N3O3S2/c1-3-34-27(33)22-20-11-7-8-12-21(20)35-26(22)31-25(32)24-23(18-15-13-17(2)14-16-18)30-28(36-24)29-19-9-5-4-6-10-19/h4-6,9-10,13-16H,3,7-8,11-12H2,1-2H3,(H,29,30)(H,31,32)
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| InChIKey |
DRBVIQVDWIPGLR-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: PT00840, Adenosine receptor A1
Protein ID: PT00862, Adenosine receptor A2a
Protein ID: PT01279, Adenosine receptor A3