General Information of the Compound
| Compound ID |
CP0552980
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| Compound Name |
(E)-1-(4-(3-Methyl-1H-1,2,4-triazol-1-yl)piperidin-1-yl)-3-(2-((5-methyl-2H-tetrazol-2-yl)methyl)-4-(trifluoromethyl)phenyl)prop-2-en-1-one
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| Structure |
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| Formula |
C21H23F3N8O
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| Molecular Weight |
460.464
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| Canonical SMILES |
Cc1ncn(n1)C1CCN(CC1)C(=O)\C=C\c1ccc(cc1Cn1nnc(C)n1)C(F)(F)F
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| InChI |
InChI=1S/C21H23F3N8O/c1-14-25-13-31(27-14)19-7-9-30(10-8-19)20(33)6-4-16-3-5-18(21(22,23)24)11-17(16)12-32-28-15(2)26-29-32/h3-6,11,13,19H,7-10,12H2,1-2H3/b6-4+
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| InChIKey |
UWCFRZWASWYPAF-GQCTYLIASA-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: PT01786, Ectonucleotide pyrophosphatase/phosphodiesterase family member 2
Protein ID: PT00897, Potassium voltage-gated channel subfamily H member 2