General Information of the Compound
| Compound ID |
CP0155304
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| Compound Name |
(2R,3R,4S)-4-Benzo[1,3]dioxol-5-yl-1-{2-[(butane-1-sulfonyl)-propyl-amino]-ethyl}-2-(3-fluoro-4-methoxy-phenyl)-pyrrolidine-3-carboxylic acid
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| Structure |
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| Formula |
C28H37FN2O7S
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| Molecular Weight |
564.676
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| Canonical SMILES |
CCCCS(=O)(=O)N(CCC)CCN1C[C@@H]([C@H]([C@@H]1c1ccc(OC)c(F)c1)C(O)=O)c1ccc2OCOc2c1
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| InChI |
InChI=1S/C28H37FN2O7S/c1-4-6-14-39(34,35)31(11-5-2)13-12-30-17-21(19-7-10-24-25(16-19)38-18-37-24)26(28(32)33)27(30)20-8-9-23(36-3)22(29)15-20/h7-10,15-16,21,26-27H,4-6,11-14,17-18H2,1-3H3,(H,32,33)/t21-,26-,27+/m1/s1
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| InChIKey |
SISHUQWGICPIJE-ZFWHIUCFSA-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: PT01372, Endothelin-1 receptor