General Information of the Compound
| Compound ID |
CP0517257
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| Compound Name |
US10112937, Example 25
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| Structure |
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| Formula |
C21H18Cl2N4O3
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| Molecular Weight |
445.306
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| Canonical SMILES |
CCOC(=O)C1N(CCc2c1ncn2-c1ccccn1)C(=O)c1cccc(Cl)c1Cl
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| InChI |
InChI=1S/C21H18Cl2N4O3/c1-2-30-21(29)19-18-15(27(12-25-18)16-8-3-4-10-24-16)9-11-26(19)20(28)13-6-5-7-14(22)17(13)23/h3-8,10,12,19H,2,9,11H2,1H3
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| InChIKey |
PQHQQLQOHHFLDY-UHFFFAOYSA-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