General Information of the Compound
| Compound ID |
CP0476694
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| Compound Name |
US10112937, Example 181
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| Structure |
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| Formula |
C20H18ClF3N6O
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| Molecular Weight |
450.852
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| Canonical SMILES |
C[C@H]1N(CCc2c1nnn2-c1nc(C)cc(C)n1)C(=O)c1cccc(c1Cl)C(F)(F)F
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| InChI |
InChI=1S/C20H18ClF3N6O/c1-10-9-11(2)26-19(25-10)30-15-7-8-29(12(3)17(15)27-28-30)18(31)13-5-4-6-14(16(13)21)20(22,23)24/h4-6,9,12H,7-8H2,1-3H3/t12-/m1/s1
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| InChIKey |
VBRHOQZYDPVYSS-GFCCVEGCSA-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: PT01449, P2X purinoceptor 7
Protein ID: PT03917, P2X purinoceptor 7