General Information of the Compound
| Compound ID |
CP0379395
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| Compound Name |
N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-4-(dimethylamino)-2-(4-methylanilino)-1,3-thiazole-5-carboxamide
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| Structure |
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| Formula |
C22H23N5OS2
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| Molecular Weight |
437.594
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| Canonical SMILES |
CN(C)c1nc(Nc2ccc(C)cc2)sc1C(=O)Nc1sc2CCCCc2c1C#N
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| InChI |
InChI=1S/C22H23N5OS2/c1-13-8-10-14(11-9-13)24-22-25-19(27(2)3)18(30-22)20(28)26-21-16(12-23)15-6-4-5-7-17(15)29-21/h8-11H,4-7H2,1-3H3,(H,24,25)(H,26,28)
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| InChIKey |
HNJQGTQYLKHULB-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