General Information of the Compound
| Compound ID |
CP0858008
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| Compound Name |
(2RS)-2-Amino-2-{(2RS)-1-[4,4-bis(3-methylthiophen-2-yl)but-3-en-1-yl]-pyrrolidine-2-yl}aceticacid ditrifluoroaceticacid
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| Structure |
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| Formula |
C22H27F3N2O4S2
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| Molecular Weight |
504.596
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| Canonical SMILES |
Cc1ccsc1C(=CCCN1CCC[C@@H]1[C@@H](N)C(=O)O)c1sccc1C.O=C(O)C(F)(F)F
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| InChI |
InChI=1S/C20H26N2O2S2.C2HF3O2/c1-13-7-11-25-18(13)15(19-14(2)8-12-26-19)5-3-9-22-10-4-6-16(22)17(21)20(23)24;3-2(4,5)1(6)7/h5,7-8,11-12,16-17H,3-4,6,9-10,21H2,1-2H3,(H,23,24);(H,6,7)/t16-,17-;/m1./s1
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| InChIKey |
FVHGKVCPIMIGJK-GBNZRNLASA-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: PT04790, Sodium- and chloride-dependent betaine transporter
Protein ID: PT03285, Sodium- and chloride-dependent GABA transporter 1
Protein ID: PT02528, Sodium- and chloride-dependent GABA transporter 1
Protein ID: PT03705, Sodium- and chloride-dependent GABA transporter 2
Protein ID: PT03076, Sodium- and chloride-dependent GABA transporter 3