General Information of the Compound
| Compound ID |
CP0516303
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| Compound Name |
US10112937, Example 36
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| Structure |
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| Formula |
C29H19Cl2F6N3O3
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| Molecular Weight |
642.383
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| Canonical SMILES |
FC(F)(F)c1cccc(C(=O)OCC2N(CCc3c2ncn3-c2ccccc2)C(=O)c2cccc(c2Cl)C(F)(F)F)c1Cl
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| InChI |
InChI=1S/C29H19Cl2F6N3O3/c30-23-17(8-4-10-19(23)28(32,33)34)26(41)39-13-12-21-25(38-15-40(21)16-6-2-1-3-7-16)22(39)14-43-27(42)18-9-5-11-20(24(18)31)29(35,36)37/h1-11,15,22H,12-14H2
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| InChIKey |
KEBGPPGXKDCYFN-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