General Information of the Compound
| Compound ID |
CP0400904
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| Compound Name |
US10053462, 33
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| Structure |
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| Formula |
C21H17ClF3N5O
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| Molecular Weight |
447.848
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| Canonical SMILES |
FC(F)(F)c1cccc(C(=O)N2[C@H]3CCC[C@@H]2c2nnc(-c4ccccn4)n2C3)c1Cl
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| InChI |
InChI=1S/C21H17ClF3N5O/c22-17-13(6-4-7-14(17)21(23,24)25)20(31)30-12-5-3-9-16(30)19-28-27-18(29(19)11-12)15-8-1-2-10-26-15/h1-2,4,6-8,10,12,16H,3,5,9,11H2/t12-,16+/m0/s1
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| InChIKey |
GJFWSWDCNPBEIO-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: PT03917, P2X purinoceptor 7
Protein ID: PT01449, P2X purinoceptor 7