General Information of the Compound
| Compound ID |
CP0404479
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| Compound Name |
5-Isobutyl-3H-1lambda*4*-thiophene-2-sulfonic acid {2-benzo[1,3]dioxol-5-yl-2-[4-(2-ethyl-5,7-dimethyl-imidazo[4,5-b]pyridin-3-ylmethyl)-2,6-dipropyl-phenoxy]-acetyl}-amide
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| Structure |
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| Formula |
C40H48N4O6S2
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| Molecular Weight |
744.98
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| Canonical SMILES |
CCCc1cc(Cn2c(CC)nc3c(C)cc(C)nc23)cc(CCC)c1OC(C(=O)NS(=O)(=O)c1ccc(CC(C)C)s1)c1ccc2OCOc2c1
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| InChI |
InChI=1S/C40H48N4O6S2/c1-8-11-28-19-27(22-44-34(10-3)42-36-25(6)18-26(7)41-39(36)44)20-29(12-9-2)37(28)50-38(30-13-15-32-33(21-30)49-23-48-32)40(45)43-52(46,47)35-16-14-31(51-35)17-24(4)5/h13-16,18-21,24,38H,8-12,17,22-23H2,1-7H3,(H,43,45)
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| InChIKey |
KRTXDXIJWFIGGJ-UHFFFAOYSA-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