General Information of the Compound
| Compound ID |
CP0529411
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| Compound Name |
US10112937, Example 35
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| Structure |
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| Formula |
C23H19ClF3N5O2
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| Molecular Weight |
489.885
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| Canonical SMILES |
FC(F)(F)c1cccc(C(=O)N2CCc3c(ncn3-c3ccccn3)C2C(=O)N2CCC2)c1Cl
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| InChI |
InChI=1S/C23H19ClF3N5O2/c24-18-14(5-3-6-15(18)23(25,26)27)21(33)31-12-8-16-19(20(31)22(34)30-10-4-11-30)29-13-32(16)17-7-1-2-9-28-17/h1-3,5-7,9,13,20H,4,8,10-12H2
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| InChIKey |
HMDZQNVGVILYNN-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