General Information of the Compound
| Compound ID |
CP0379824
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| Compound Name |
(2S)-2-[(2R)-1-(4,4-diphenylbut-3-enyl)pyrrolidin-2-yl]-2-hydroxyacetic acid
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| Structure |
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| Formula |
C22H25NO3
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| Molecular Weight |
351.446
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| Canonical SMILES |
O[C@@H]([C@H]1CCCN1CCC=C(c1ccccc1)c1ccccc1)C(O)=O
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| InChI |
InChI=1S/C22H25NO3/c24-21(22(25)26)20-14-8-16-23(20)15-7-13-19(17-9-3-1-4-10-17)18-11-5-2-6-12-18/h1-6,9-13,20-21,24H,7-8,14-16H2,(H,25,26)/t20-,21+/m1/s1
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| InChIKey |
NEFBRBXFNRYSMK-RTWAWAEBSA-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: PT02528, Sodium- and chloride-dependent GABA transporter 1
Protein ID: PT03285, Sodium- and chloride-dependent GABA transporter 1
Protein ID: PT03705, Sodium- and chloride-dependent GABA transporter 2