General Information of the Compound
| Compound ID |
CP0487017
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| Compound Name |
US10323032, Example 128
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| Structure |
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| Formula |
C23H23ClF3N5O2
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| Molecular Weight |
493.917
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| Canonical SMILES |
COCCn1ccc(n1)-c1nc(C)nc2CN([C@H](C)Cc12)C(=O)c1cccc(c1Cl)C(F)(F)F
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| InChI |
InChI=1S/C23H23ClF3N5O2/c1-13-11-16-19(28-14(2)29-21(16)18-7-8-31(30-18)9-10-34-3)12-32(13)22(33)15-5-4-6-17(20(15)24)23(25,26)27/h4-8,13H,9-12H2,1-3H3/t13-/m1/s1
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| InChIKey |
AGTKMSXAUFGSQA-CYBMUJFWSA-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