General Information of the Compound
| Compound ID |
CP0451554
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| Compound Name |
US10112937, Example 316
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| Structure |
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| Formula |
C21H19ClF3N5O2
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| Molecular Weight |
465.863
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| Canonical SMILES |
CCOc1cccnc1-n1nnc2[C@@H](C)N(CCc12)C(=O)c1cccc(c1Cl)C(F)(F)F
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| InChI |
InChI=1S/C21H19ClF3N5O2/c1-3-32-16-8-5-10-26-19(16)30-15-9-11-29(12(2)18(15)27-28-30)20(31)13-6-4-7-14(17(13)22)21(23,24)25/h4-8,10,12H,3,9,11H2,1-2H3/t12-/m1/s1
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| InChIKey |
SWSXDFDTNOUMFT-GFCCVEGCSA-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