General Information of the Compound
| Compound ID |
CP0424799
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| Compound Name |
3-[1-[[(6S,7R)-7-(4-chloro-3-fluorophenyl)-1,4-oxazepan-6-yl]methyl]-6-oxopyridin-3-yl]-4H-1,2,4-oxadiazol-5-one;hydrochloride
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| Structure |
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| Formula |
C19H19Cl2FN4O4
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| Molecular Weight |
457.289
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| Canonical SMILES |
Cl.Fc1cc(ccc1Cl)[C@@H]1OCCNC[C@H]1Cn1cc(ccc1=O)-c1noc(=O)[nH]1
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| InChI |
InChI=1S/C19H18ClFN4O4.ClH/c20-14-3-1-11(7-15(14)21)17-13(8-22-5-6-28-17)10-25-9-12(2-4-16(25)26)18-23-19(27)29-24-18;/h1-4,7,9,13,17,22H,5-6,8,10H2,(H,23,24,27);1H/t13-,17-;/m0./s1
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| InChIKey |
DKTMTIBMJHBNIX-KYLFUZKPSA-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