General Information of the Compound
| Compound ID |
CP0436711
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| Compound Name |
(2S,3S,4R)-4-Benzo[1,3]dioxol-5-yl-1-[(butyl-methyl-carbamoyl)-methyl]-2-(4-methoxy-phenyl)-pyrrolidine-3-carboxylic acid
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| Structure |
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| Formula |
C26H32N2O6
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| Molecular Weight |
468.55
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| Canonical SMILES |
CCCCN(C)C(=O)CN1C[C@H]([C@@H]([C@H]1c1ccc(OC)cc1)C(O)=O)c1ccc2OCOc2c1
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| InChI |
InChI=1S/C26H32N2O6/c1-4-5-12-27(2)23(29)15-28-14-20(18-8-11-21-22(13-18)34-16-33-21)24(26(30)31)25(28)17-6-9-19(32-3)10-7-17/h6-11,13,20,24-25H,4-5,12,14-16H2,1-3H3,(H,30,31)/t20-,24-,25+/m0/s1
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| InChIKey |
MMOXDQVSZSVDLF-KSNOWIBYSA-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: PT01783, Endothelin receptor type B
Protein ID: PT01785, Endothelin-1 receptor
Protein ID: PT01372, Endothelin-1 receptor