General Information of the Compound
| Compound ID |
CP0401003
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| Compound Name |
US10112937, Example 46
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| Structure |
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| Formula |
C21H16ClF4N3O
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| Molecular Weight |
437.824
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| Canonical SMILES |
C[C@H]1N(CCc2c1ncn2-c1ccc(F)cc1)C(=O)c1cccc(c1Cl)C(F)(F)F
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| InChI |
InChI=1S/C21H16ClF4N3O/c1-12-19-17(29(11-27-19)14-7-5-13(23)6-8-14)9-10-28(12)20(30)15-3-2-4-16(18(15)22)21(24,25)26/h2-8,11-12H,9-10H2,1H3/t12-/m1/s1
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| InChIKey |
SNHBVDDINCFQMQ-GFCCVEGCSA-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: PT03475, P2X purinoceptor 7
Protein ID: PT01449, P2X purinoceptor 7
Protein ID: PT03917, P2X purinoceptor 7
Protein ID: PT00897, Potassium voltage-gated channel subfamily H member 2