General Information of the Compound
| Compound ID |
CP0927974
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| Compound Name |
N-(((6S,7R)-7-(3-Chloro-4-fluorophenyl)-1,4-oxazepan-6-yl)methyl)acetamide hemi fumarate
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| Structure |
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| Formula |
C18H22ClFN2O6
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| Molecular Weight |
416.833
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| Canonical SMILES |
CC(=O)NC[C@@H]1CNCCO[C@H]1c1ccc(F)c(Cl)c1.O=C(O)/C=C/C(=O)O
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| InChI |
InChI=1S/C14H18ClFN2O2.C4H4O4/c1-9(19)18-8-11-7-17-4-5-20-14(11)10-2-3-13(16)12(15)6-10;5-3(6)1-2-4(7)8/h2-3,6,11,14,17H,4-5,7-8H2,1H3,(H,18,19);1-2H,(H,5,6)(H,7,8)/b;2-1+/t11-,14-;/m0./s1
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| InChIKey |
YQVZJLGBHWQCGT-UOUQJYNVSA-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