General Information of the Compound
| Compound ID |
CP0504794
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| Compound Name |
(2S,3S,4R)-4-Benzo[1,3]dioxol-5-yl-1-hex-2-ynyl-2-(4-methoxy-phenyl)-pyrrolidine-3-carboxylic acid
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| Structure |
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| Formula |
C25H27NO5
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| Molecular Weight |
421.493
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| Canonical SMILES |
CCCC#CCN1C[C@H]([C@@H]([C@H]1c1ccc(OC)cc1)C(O)=O)c1ccc2OCOc2c1
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| InChI |
InChI=1S/C25H27NO5/c1-3-4-5-6-13-26-15-20(18-9-12-21-22(14-18)31-16-30-21)23(25(27)28)24(26)17-7-10-19(29-2)11-8-17/h7-12,14,20,23-24H,3-4,13,15-16H2,1-2H3,(H,27,28)/t20-,23-,24+/m0/s1
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| InChIKey |
LCDLXDXJHKEEGZ-NKKJXINNSA-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