General Information of the Compound
| Compound ID |
CP0317854
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| Compound Name |
(2S)-(4-[3-(2,6-Difluorophenyl)-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 |
C17H19F2N3O3S
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| Molecular Weight |
383.42
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| Canonical SMILES |
CNC[C@@H](O)CCN1c2ccccc2N(c2c(F)cccc2F)S1(=O)=O
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| InChI |
InChI=1S/C17H19F2N3O3S/c1-20-11-12(23)9-10-21-15-7-2-3-8-16(15)22(26(21,24)25)17-13(18)5-4-6-14(17)19/h2-8,12,20,23H,9-11H2,1H3/t12-/m0/s1
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| InChIKey |
KCQQWPYAESYXHU-LBPRGKRZSA-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