General Information of the Compound
| Compound ID |
CP0470140
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| Compound Name |
US10323032, Example 55
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| Structure |
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| Formula |
C18H14ClF3N6O
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| Molecular Weight |
422.798
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| Canonical SMILES |
Nc1nc2CN(CCc2c(n1)-c1ccn[nH]1)C(=O)c1cccc(c1Cl)C(F)(F)F
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| InChI |
InChI=1S/C18H14ClF3N6O/c19-14-10(2-1-3-11(14)18(20,21)22)16(29)28-7-5-9-13(8-28)25-17(23)26-15(9)12-4-6-24-27-12/h1-4,6H,5,7-8H2,(H,24,27)(H2,23,25,26)
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| InChIKey |
RQXQDYLCQQQOMN-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