General Information of the Compound
| Compound ID |
CP0458003
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| Compound Name |
US10112937, Example 152
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| Structure |
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| Formula |
C20H17ClF3N5O2
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| Molecular Weight |
451.836
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| Canonical SMILES |
COc1ccnc(c1)-n1nnc2[C@@H](C)N(CCc12)C(=O)c1cccc(c1Cl)C(F)(F)F
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| InChI |
InChI=1S/C20H17ClF3N5O2/c1-11-18-15(29(27-26-18)16-10-12(31-2)6-8-25-16)7-9-28(11)19(30)13-4-3-5-14(17(13)21)20(22,23)24/h3-6,8,10-11H,7,9H2,1-2H3/t11-/m1/s1
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| InChIKey |
UQYFHCKCAMIISO-LLVKDONJSA-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