General Information of the Compound
| Compound ID |
CP0539931
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| Compound Name |
US10112937, Example 77
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| Structure |
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| Formula |
C23H16ClF3N6O
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| Molecular Weight |
484.869
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| Canonical SMILES |
FC(F)(F)c1cccc(C(=O)N2CCc3c(nnn3-c3cnccn3)C2c2ccccc2)c1Cl
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| InChI |
InChI=1S/C23H16ClF3N6O/c24-19-15(7-4-8-16(19)23(25,26)27)22(34)32-12-9-17-20(21(32)14-5-2-1-3-6-14)30-31-33(17)18-13-28-10-11-29-18/h1-8,10-11,13,21H,9,12H2
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| InChIKey |
QYWXYYMFRNTAGG-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: PT03917, P2X purinoceptor 7
Protein ID: PT01449, P2X purinoceptor 7