General Information of the Compound
| Compound ID |
CP0479875
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| Compound Name |
US9181253, 126
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| Structure |
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| Formula |
C18H16ClF2N5O2
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| Molecular Weight |
407.808
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| Canonical SMILES |
O[C@H]1C[C@]2(C[C@H]2[C@H]1O)n1cnc2c(NCc3cc(F)ccc3F)nc(Cl)nc12
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| InChI |
InChI=1S/C18H16ClF2N5O2/c19-17-24-15(22-6-8-3-9(20)1-2-11(8)21)13-16(25-17)26(7-23-13)18-4-10(18)14(28)12(27)5-18/h1-3,7,10,12,14,27-28H,4-6H2,(H,22,24,25)/t10-,12-,14+,18-/m0/s1
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| InChIKey |
JTESUQCWWMOESR-XFFUPTALSA-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: PT00840, Adenosine receptor A1
Protein ID: PT01279, Adenosine receptor A3