General Information of the Compound
| Compound ID |
CP0378747
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| Compound Name |
(6S,7S)-7-((R)-1-(3,5-bis(trifluoromethyl)phenyl)ethoxy)-6-(4-fluorophenyl)-6,7,8,9-tetrahydro-2H-[1,2,4]triazolo[4,3-a]azepin-3(5H)-one
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| Structure |
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| Formula |
C23H20F7N3O2
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| Molecular Weight |
503.418
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| Canonical SMILES |
C[C@@H](O[C@H]1CCc2n[nH]c(=O)n2C[C@@H]1c1ccc(F)cc1)c1cc(cc(c1)C(F)(F)F)C(F)(F)F
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| InChI |
InChI=1S/C23H20F7N3O2/c1-12(14-8-15(22(25,26)27)10-16(9-14)23(28,29)30)35-19-6-7-20-31-32-21(34)33(20)11-18(19)13-2-4-17(24)5-3-13/h2-5,8-10,12,18-19H,6-7,11H2,1H3,(H,32,34)/t12-,18-,19+/m1/s1
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| InChIKey |
PRWFNQWPCVCDDH-DPMMWBKBSA-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: PT00897, Potassium voltage-gated channel subfamily H member 2
Protein ID: PT01410, Substance-P receptor