General Information of the Compound
| Compound ID |
CP0513232
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| Compound Name |
(4R)-4-[[3,5-bis(trifluoromethyl)phenyl]methoxymethyl]-1-ethyl-4-phenylazepane
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| Structure |
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| Formula |
C24H27F6NO
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| Molecular Weight |
459.474
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| Canonical SMILES |
CCN1CCC[C@@](COCc2cc(cc(c2)C(F)(F)F)C(F)(F)F)(CC1)c1ccccc1
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| InChI |
InChI=1S/C24H27F6NO/c1-2-31-11-6-9-22(10-12-31,19-7-4-3-5-8-19)17-32-16-18-13-20(23(25,26)27)15-21(14-18)24(28,29)30/h3-5,7-8,13-15H,2,6,9-12,16-17H2,1H3/t22-/m0/s1
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| InChIKey |
BKZACLJXDQEZGG-QFIPXVFZSA-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: PT00871, Sodium-dependent serotonin transporter
Protein ID: PT01410, Substance-P receptor