General Information of the Compound
| Compound ID |
CP0420624
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| Compound Name |
US10053462, 50
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| Structure |
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| Formula |
C19H13ClF4N6O
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| Molecular Weight |
452.799
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| Canonical SMILES |
Fc1cnc(nc1)-c1nnc2[C@H]3CC[C@@H](Cn12)N3C(=O)c1cccc(c1Cl)C(F)(F)F
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| InChI |
InChI=1S/C19H13ClF4N6O/c20-14-11(2-1-3-12(14)19(22,23)24)18(31)30-10-4-5-13(30)16-27-28-17(29(16)8-10)15-25-6-9(21)7-26-15/h1-3,6-7,10,13H,4-5,8H2/t10-,13+/m0/s1
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| InChIKey |
PGNGAKNDIHFQII-GXFFZTMASA-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