General Information of the Compound
| Compound ID |
CP0420629
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| Compound Name |
US10053462, 39
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| Structure |
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| Formula |
C20H17ClF3N5OS
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| Molecular Weight |
467.904
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| Canonical SMILES |
Cc1ccc(s1)-c1nnc2[C@@H]3CCC[C@H](Cn12)N3C(=O)c1ccnc(c1Cl)C(F)(F)F
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| InChI |
InChI=1S/C20H17ClF3N5OS/c1-10-5-6-14(31-10)18-27-26-17-13-4-2-3-11(9-28(17)18)29(13)19(30)12-7-8-25-16(15(12)21)20(22,23)24/h5-8,11,13H,2-4,9H2,1H3/t11-,13+/m1/s1
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| InChIKey |
WVKYIOZRKRHELJ-YPMHNXCESA-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