General Information of the Compound
| Compound ID |
CP0468605
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| Compound Name |
(2R)-(4-[3-(2-Methylphenyl)-2,2-dioxido-2,1,3-benzothiadiazol-1(3H)-yl]-1-(methylamino)butan-2-ol
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| Structure |
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| Formula |
C18H23N3O3S
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| Molecular Weight |
361.467
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| Canonical SMILES |
CNC[C@H](O)CCN1c2ccccc2N(c2ccccc2C)S1(=O)=O
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| InChI |
InChI=1S/C18H23N3O3S/c1-14-7-3-4-8-16(14)21-18-10-6-5-9-17(18)20(25(21,23)24)12-11-15(22)13-19-2/h3-10,15,19,22H,11-13H2,1-2H3/t15-/m1/s1
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| InChIKey |
HSMMZWQHSZFBQK-OAHLLOKOSA-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