General Information of the Compound
| Compound ID |
CP0386846
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| Compound Name |
ethyl 2-[[2-(4-methylanilino)-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 |
C29H29N3O3S2
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| Molecular Weight |
531.703
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| Canonical SMILES |
CCOC(=O)c1c(NC(=O)c2sc(Nc3ccc(C)cc3)nc2-c2ccc(C)cc2)sc2CCCCc12
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| InChI |
InChI=1S/C29H29N3O3S2/c1-4-35-28(34)23-21-7-5-6-8-22(21)36-27(23)32-26(33)25-24(19-13-9-17(2)10-14-19)31-29(37-25)30-20-15-11-18(3)12-16-20/h9-16H,4-8H2,1-3H3,(H,30,31)(H,32,33)
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| InChIKey |
AUUOKZGVLJVWKP-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