General Information of the Compound
| Compound ID |
CP0419433
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| Compound Name |
US10112937, Example 172
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| Structure |
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| Formula |
C19H17ClF4N6O
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| Molecular Weight |
456.831
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| Canonical SMILES |
C[C@@H]1N(CCc2c1nnn2-c1ccn(CCF)n1)C(=O)c1cccc(c1Cl)C(F)(F)F
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| InChI |
InChI=1S/C19H17ClF4N6O/c1-11-17-14(30(27-25-17)15-6-8-28(26-15)10-7-21)5-9-29(11)18(31)12-3-2-4-13(16(12)20)19(22,23)24/h2-4,6,8,11H,5,7,9-10H2,1H3/t11-/m0/s1
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| InChIKey |
MODZJMQJSYNVRP-NSHDSACASA-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: PT03917, P2X purinoceptor 7
Protein ID: PT01449, P2X purinoceptor 7