General Information of the Compound
| Compound ID |
CP0463064
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| Compound Name |
5-Isobutyl-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-propyl-phenoxy]-acetyl}-amide
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| Structure |
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| Formula |
C37H42N4O6S2
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| Molecular Weight |
702.899
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| Canonical SMILES |
CCCc1cc(Cn2c(CC)nc3c(C)cc(C)nc23)ccc1OC(C(=O)NS(=O)(=O)c1ccc(CC(C)C)s1)c1ccc2OCOc2c1
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| InChI |
InChI=1S/C37H42N4O6S2/c1-7-9-26-18-25(20-41-32(8-2)39-34-23(5)17-24(6)38-36(34)41)10-13-29(26)47-35(27-11-14-30-31(19-27)46-21-45-30)37(42)40-49(43,44)33-15-12-28(48-33)16-22(3)4/h10-15,17-19,22,35H,7-9,16,20-21H2,1-6H3,(H,40,42)
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| InChIKey |
HDHCADXZMJNZJH-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