General Information of the Compound
| Compound ID |
CP0417261
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| Compound Name |
US10053462, 11
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| Structure |
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| Formula |
C21H16ClF4N5O
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| Molecular Weight |
465.838
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| Canonical SMILES |
Fc1ccc(nc1)-c1nnc2[C@H]3CCC[C@@H](Cn12)N3C(=O)c1cccc(c1Cl)C(F)(F)F
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| InChI |
InChI=1S/C21H16ClF4N5O/c22-17-13(4-2-5-14(17)21(24,25)26)20(32)31-12-3-1-6-16(31)19-29-28-18(30(19)10-12)15-8-7-11(23)9-27-15/h2,4-5,7-9,12,16H,1,3,6,10H2/t12-,16+/m0/s1
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| InChIKey |
KAXAHUBBXCYPAA-BLLLJJGKSA-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