General Information of the Compound
| Compound ID |
CP0399704
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| Compound Name |
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 |
C36H40N4O6S2
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| Molecular Weight |
688.872
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| Canonical SMILES |
CCCc1cc(Cn2c(CC)nc3c(C)cc(C)nc23)cc(CCC)c1OC(C(=O)NS(=O)(=O)c1cccs1)c1ccc2OCOc2c1
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| InChI |
InChI=1S/C36H40N4O6S2/c1-6-10-25-17-24(20-40-30(8-3)38-32-22(4)16-23(5)37-35(32)40)18-26(11-7-2)33(25)46-34(27-13-14-28-29(19-27)45-21-44-28)36(41)39-48(42,43)31-12-9-15-47-31/h9,12-19,34H,6-8,10-11,20-21H2,1-5H3,(H,39,41)
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| InChIKey |
OTPDSJIKVVZMFC-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