General Information of the Compound
| Compound ID |
CP0455079
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| Compound Name |
1-[[(6S,7R)-7-(4-chloro-3-fluorophenyl)-1,4-oxazepan-6-yl]methyl]-3-(2H-tetrazol-5-yl)pyridin-2-one;hydrochloride
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| Structure |
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| Formula |
C18H19Cl2FN6O2
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| Molecular Weight |
441.294
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| Canonical SMILES |
Cl.Fc1cc(ccc1Cl)[C@@H]1OCCNC[C@H]1Cn1cccc(-c2nnn[nH]2)c1=O
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| InChI |
InChI=1S/C18H18ClFN6O2.ClH/c19-14-4-3-11(8-15(14)20)16-12(9-21-5-7-28-16)10-26-6-1-2-13(18(26)27)17-22-24-25-23-17;/h1-4,6,8,12,16,21H,5,7,9-10H2,(H,22,23,24,25);1H/t12-,16-;/m0./s1
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| InChIKey |
ONCXYSPAUAMJLR-MIRNQTQTSA-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