General Information of the Compound
| Compound ID |
CP0398408
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| Compound Name |
ethyl 2-[[2-anilino-4-(dimethylamino)-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 |
C23H26N4O3S2
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| Molecular Weight |
470.62
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| Canonical SMILES |
CCOC(=O)c1c(NC(=O)c2sc(Nc3ccccc3)nc2N(C)C)sc2CCCCc12
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| InChI |
InChI=1S/C23H26N4O3S2/c1-4-30-22(29)17-15-12-8-9-13-16(15)31-21(17)26-20(28)18-19(27(2)3)25-23(32-18)24-14-10-6-5-7-11-14/h5-7,10-11H,4,8-9,12-13H2,1-3H3,(H,24,25)(H,26,28)
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| InChIKey |
CXMVMWOAQBDGKE-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