General Information of the Compound
| Compound ID |
CP0385779
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| Compound Name |
US10053462, 44
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| Structure |
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| Formula |
C21H18F3N5O
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| Molecular Weight |
413.403
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| Canonical SMILES |
Cc1c(cccc1C(F)(F)F)C(=O)N1[C@H]2CC[C@@H]1c1nnc(-c3ccccn3)n1C2
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| InChI |
InChI=1S/C21H18F3N5O/c1-12-14(5-4-6-15(12)21(22,23)24)20(30)29-13-8-9-17(29)19-27-26-18(28(19)11-13)16-7-2-3-10-25-16/h2-7,10,13,17H,8-9,11H2,1H3/t13-,17+/m0/s1
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| InChIKey |
BAFAGPLAUVJQTL-SUMWQHHRSA-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