General Information of the Compound
| Compound ID |
CP0474699
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| Compound Name |
3-cyano-4-[2-[2-[[2-[1-[3-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoyl]piperidin-4-yl]ethylamino]methyl]pyridin-4-yl]-4-[3-(trifluoromethyl)phenyl]phenoxy]-N-(1,2,4-thiadiazol-5-yl)benzenesulfonamide
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| Structure |
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| Formula |
C61H82F3N7O16S2
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| Molecular Weight |
1290.488
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| Canonical SMILES |
COCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCC(=O)N1CCC(CCNCc2cc(ccn2)-c2cc(ccc2Oc2ccc(cc2C#N)S(=O)(=O)Nc2ncns2)-c2cccc(c2)C(F)(F)F)CC1
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| InChI |
InChI=1S/C61H82F3N7O16S2/c1-75-19-20-77-23-24-79-27-28-81-31-32-83-35-36-85-39-40-86-38-37-84-34-33-82-30-29-80-26-25-78-22-21-76-18-13-59(72)71-16-11-48(12-17-71)9-14-66-46-54-42-51(10-15-67-54)56-44-50(49-3-2-4-53(41-49)61(62,63)64)5-7-58(56)87-57-8-6-55(43-52(57)45-65)89(73,74)70-60-68-47-69-88-60/h2-8,10,15,41-44,47-48,66H,9,11-14,16-40,46H2,1H3,(H,68,69,70)
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| InChIKey |
UJCYRMBZVAEUIY-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: PT01105, Sodium channel protein type 5 subunit alpha
Protein ID: PT01000, Sodium channel protein type 9 subunit alpha