General Information of the Compound
| Compound ID |
CP0495276
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| Compound Name |
US10112937, Example 57
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| Structure |
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| Formula |
C21H14F7N3O
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| Molecular Weight |
457.349
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| Canonical SMILES |
Fc1c(cccc1C(F)(F)F)C(=O)N1CCc2c(C1)nc(n2-c1ccccc1)C(F)(F)F
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| InChI |
InChI=1S/C21H14F7N3O/c22-17-13(7-4-8-14(17)20(23,24)25)18(32)30-10-9-16-15(11-30)29-19(21(26,27)28)31(16)12-5-2-1-3-6-12/h1-8H,9-11H2
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| InChIKey |
KCYQZSUNKYGTCN-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