General Information of the Compound
| Compound ID |
CP0472506
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| Compound Name |
US10053462, 30
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| Structure |
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| Formula |
C21H16Cl2F3N5O
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| Molecular Weight |
482.293
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| Canonical SMILES |
FC(F)(F)c1cccc(C(=O)N2[C@@H]3CCC[C@H]2c2nnc(-c4ccc(Cl)cn4)n2C3)c1Cl
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| InChI |
InChI=1S/C21H16Cl2F3N5O/c22-11-7-8-15(27-9-11)18-28-29-19-16-6-1-3-12(10-30(18)19)31(16)20(32)13-4-2-5-14(17(13)23)21(24,25)26/h2,4-5,7-9,12,16H,1,3,6,10H2/t12-,16+/m1/s1
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| InChIKey |
KBSSPWAWZCWGIR-WBMJQRKESA-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