General Information of the Compound
| Compound ID |
CP0507329
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| Compound Name |
US10112937, Example 68
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| Structure |
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| Formula |
C16H12ClF3N6O
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| Molecular Weight |
396.76
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| Canonical SMILES |
FC(F)(F)c1cccc(C(=O)N2CCc3c(C2)nnn3-c2ccn[nH]2)c1Cl
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| InChI |
InChI=1S/C16H12ClF3N6O/c17-14-9(2-1-3-10(14)16(18,19)20)15(27)25-7-5-12-11(8-25)22-24-26(12)13-4-6-21-23-13/h1-4,6H,5,7-8H2,(H,21,23)
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| InChIKey |
OSJYTJGHUZGGHR-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