General Information of the Compound
| Compound ID |
CP0508810
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| Compound Name |
methyl (1R,2S,3S,5S)-3-(4-methylphenyl)-8-[(Z)-4,4,4-trifluoro-3-iodobut-2-enyl]-8-azabicyclo[3.2.1]octane-2-carboxylate
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| Structure |
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| Formula |
C20H23F3INO2
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| Molecular Weight |
493.307
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| Canonical SMILES |
COC(=O)[C@@H]1[C@H]2CC[C@@H](C[C@@H]1c1ccc(C)cc1)N2C\C=C(/I)C(F)(F)F
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| InChI |
InChI=1S/C20H23F3INO2/c1-12-3-5-13(6-4-12)15-11-14-7-8-16(18(15)19(26)27-2)25(14)10-9-17(24)20(21,22)23/h3-6,9,14-16,18H,7-8,10-11H2,1-2H3/b17-9-/t14-,15+,16+,18-/m0/s1
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| InChIKey |
XOBBOJHELMBHFC-JVEPLPTMSA-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: PT00884, Sodium-dependent dopamine transporter
Protein ID: PT01026, Sodium-dependent noradrenaline transporter
Protein ID: PT00871, Sodium-dependent serotonin transporter