General Information of the Compound
| Compound ID |
CP0447047
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| Compound Name |
(3R)-3-[[3,5-bis(trifluoromethyl)phenyl]methoxymethyl]-3-phenylazepane
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| Structure |
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| Formula |
C22H23F6NO
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| Molecular Weight |
431.42
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| Canonical SMILES |
FC(F)(F)c1cc(COC[C@]2(CCCCNC2)c2ccccc2)cc(c1)C(F)(F)F
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| InChI |
InChI=1S/C22H23F6NO/c23-21(24,25)18-10-16(11-19(12-18)22(26,27)28)13-30-15-20(8-4-5-9-29-14-20)17-6-2-1-3-7-17/h1-3,6-7,10-12,29H,4-5,8-9,13-15H2/t20-/m1/s1
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| InChIKey |
GDUGRYUTQQIHKS-HXUWFJFHSA-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