General Information of the Compound
| Compound ID |
CP0398410
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| Compound Name |
N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-2-(4-methoxyanilino)-4-(4-methylphenyl)-1,3-thiazole-5-carboxamide
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| Structure |
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| Formula |
C27H24N4O2S2
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| Molecular Weight |
500.649
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| Canonical SMILES |
COc1ccc(Nc2nc(c(s2)C(=O)Nc2sc3CCCCc3c2C#N)-c2ccc(C)cc2)cc1
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| InChI |
InChI=1S/C27H24N4O2S2/c1-16-7-9-17(10-8-16)23-24(35-27(30-23)29-18-11-13-19(33-2)14-12-18)25(32)31-26-21(15-28)20-5-3-4-6-22(20)34-26/h7-14H,3-6H2,1-2H3,(H,29,30)(H,31,32)
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| InChIKey |
BYGFFIKKTIKOJU-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