General Information of the Compound
| Compound ID |
CP0515152
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| Compound Name |
US10112937, Example 30
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| Structure |
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| Formula |
C21H17ClF3N3O2
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| Molecular Weight |
435.833
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| Canonical SMILES |
OCC1N(CCc2c1ncn2-c1ccccc1)C(=O)c1cccc(c1Cl)C(F)(F)F
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| InChI |
InChI=1S/C21H17ClF3N3O2/c22-18-14(7-4-8-15(18)21(23,24)25)20(30)27-10-9-16-19(17(27)11-29)26-12-28(16)13-5-2-1-3-6-13/h1-8,12,17,29H,9-11H2
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| InChIKey |
RDAVMUBQMLODDD-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: PT01449, P2X purinoceptor 7
Protein ID: PT03917, P2X purinoceptor 7