General Information of the Compound
| Compound ID |
CP0430395
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| Compound Name |
1,3-dimethyl-8-[[5-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-4-yl]methyl]-7,9-dihydro-6H-purino[7,8-a]pyrazine-2,4-dione
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| Structure |
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| Formula |
C22H21F3N6O2S
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| Molecular Weight |
490.511
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| Canonical SMILES |
Cc1sc(nc1CN1CCn2c(C1)nc1n(C)c(=O)n(C)c(=O)c21)-c1ccc(cc1)C(F)(F)F
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| InChI |
InChI=1S/C22H21F3N6O2S/c1-12-15(26-19(34-12)13-4-6-14(7-5-13)22(23,24)25)10-30-8-9-31-16(11-30)27-18-17(31)20(32)29(3)21(33)28(18)2/h4-7H,8-11H2,1-3H3
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| InChIKey |
GEOVAKZDNYBCAO-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: PT01278, Adenosine receptor A2b
Protein ID: PT01279, Adenosine receptor A3