General Information of the Compound
| Compound ID |
CP0524252
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| Compound Name |
US10053462, 26
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| Structure |
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| Formula |
C22H19ClF3N5O2
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| Molecular Weight |
477.874
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| Canonical SMILES |
COc1ccnc(c1)-c1nnc2[C@H]3CCC[C@@H](Cn12)N3C(=O)c1cccc(c1Cl)C(F)(F)F
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| InChI |
InChI=1S/C22H19ClF3N5O2/c1-33-13-8-9-27-16(10-13)19-28-29-20-17-7-2-4-12(11-30(19)20)31(17)21(32)14-5-3-6-15(18(14)23)22(24,25)26/h3,5-6,8-10,12,17H,2,4,7,11H2,1H3/t12-,17+/m0/s1
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| InChIKey |
SDWUWEKAOFIYDK-YVEFUNNKSA-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: PT03917, P2X purinoceptor 7
Protein ID: PT01449, P2X purinoceptor 7