General Information of the Compound
| Compound ID |
CP0896590
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| Compound Name |
US9096596, 113
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| Synonyms |
PMID27724045-Compound-15
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| Structure |
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| Formula |
C19H15ClF3N5O
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| Molecular Weight |
421.81
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| Canonical SMILES |
C[C@@H]1c2ncnc(-c3ccn[nH]3)c2CCN1C(=O)c1cccc(C(F)(F)F)c1Cl
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| InChI |
InChI=1S/C19H15ClF3N5O/c1-10-16-12(17(25-9-24-16)14-5-7-26-27-14)6-8-28(10)18(29)11-3-2-4-13(15(11)20)19(21,22)23/h2-5,7,9-10H,6,8H2,1H3,(H,26,27)/t10-/m1/s1
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| InChIKey |
CJGMJEYIRWOWHA-SNVBAGLBSA-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
Clinical Information about the Compound