General Information of the Compound
| Compound ID |
CP0458584
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| Compound Name |
US10112937, Example 194
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| Structure |
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| Formula |
C19H14ClF4N5O
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| Molecular Weight |
439.8
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| Canonical SMILES |
C[C@@H]1N(CCc2c1ncn2-c1ncc(F)cn1)C(=O)c1cccc(c1Cl)C(F)(F)F
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| InChI |
InChI=1S/C19H14ClF4N5O/c1-10-16-14(29(9-27-16)18-25-7-11(21)8-26-18)5-6-28(10)17(30)12-3-2-4-13(15(12)20)19(22,23)24/h2-4,7-10H,5-6H2,1H3/t10-/m0/s1
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| InChIKey |
XWBAPCGFVQFCSO-JTQLQIEISA-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