General Information of the Compound
| Compound ID |
CP0945719
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| Compound Name |
US9102686, 62
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| Structure |
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| Formula |
C19H15ClF3N5O
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| Molecular Weight |
421.81
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| Canonical SMILES |
O=C(c1cccc(C(F)(F)F)c1Cl)N1[C@H]2CC[C@@H]1c1nnc(-c3ccc[nH]3)n1C2
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| InChI |
InChI=1S/C19H15ClF3N5O/c20-15-11(3-1-4-12(15)19(21,22)23)18(29)28-10-6-7-14(28)17-26-25-16(27(17)9-10)13-5-2-8-24-13/h1-5,8,10,14,24H,6-7,9H2/t10-,14+/m0/s1
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| InChIKey |
KAWKWWBPBHTSNV-IINYFYTJSA-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