General Information of the Compound
| Compound ID |
CP0855961
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| Compound Name |
TIAGABINE HYDROCHLORIDE
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| Structure |
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| Formula |
C20H26ClNO2S2
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| Molecular Weight |
412.02
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| Canonical SMILES |
Cc1ccsc1C(=CCCN1CCC[C@@H](C(=O)O)C1)c1sccc1C.Cl
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| InChI |
InChI=1S/C20H25NO2S2.ClH/c1-14-7-11-24-18(14)17(19-15(2)8-12-25-19)6-4-10-21-9-3-5-16(13-21)20(22)23;/h6-8,11-12,16H,3-5,9-10,13H2,1-2H3,(H,22,23);1H/t16-;/m1./s1
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| InChIKey |
YUKARLAABCGMCN-PKLMIRHRSA-N
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| CAS |
145821-59-6
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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: PT06109, Geminin
Protein ID: PT02528, Sodium- and chloride-dependent GABA transporter 1
Protein ID: PT03285, Sodium- and chloride-dependent GABA transporter 1