General Information of the Compound
| Compound ID |
CP0403490
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| Compound Name |
US10323032, Example 57
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| Structure |
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| Formula |
C21H17ClF3N5O
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| Molecular Weight |
447.848
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| Canonical SMILES |
FC(F)(F)c1cccc(C(=O)N2CCc3c(C2)nc(nc3-c2ccn[nH]2)C2CC2)c1Cl
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| InChI |
InChI=1S/C21H17ClF3N5O/c22-17-13(2-1-3-14(17)21(23,24)25)20(31)30-9-7-12-16(10-30)27-19(11-4-5-11)28-18(12)15-6-8-26-29-15/h1-3,6,8,11H,4-5,7,9-10H2,(H,26,29)
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| InChIKey |
VAHNKCHQIDWAKH-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