General Information of the Compound
| Compound ID |
CP0529376
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| Compound Name |
US10112937, Example 115
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| Structure |
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| Formula |
C18H14Cl2N4O
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| Molecular Weight |
373.243
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| Canonical SMILES |
Clc1cccc(C(=O)N2CCc3c(C2)[nH]nc3-c2ccncc2)c1Cl
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| InChI |
InChI=1S/C18H14Cl2N4O/c19-14-3-1-2-13(16(14)20)18(25)24-9-6-12-15(10-24)22-23-17(12)11-4-7-21-8-5-11/h1-5,7-8H,6,9-10H2,(H,22,23)
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| InChIKey |
TUHBROOIIXVNRC-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