General Information of the Compound
| Compound ID |
CP0518504
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| Compound Name |
US10112937, Example 238
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| Structure |
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| Formula |
C21H17ClF4N4O
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| Molecular Weight |
452.839
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| Canonical SMILES |
CC1CN(C(C)c2nnn(c12)-c1ccc(F)cc1)C(=O)c1cccc(c1Cl)C(F)(F)F
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| InChI |
InChI=1S/C21H17ClF4N4O/c1-11-10-29(20(31)15-4-3-5-16(17(15)22)21(24,25)26)12(2)18-19(11)30(28-27-18)14-8-6-13(23)7-9-14/h3-9,11-12H,10H2,1-2H3
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| InChIKey |
KXMGDGTYTBHSTB-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