General Information of the Compound
| Compound ID |
CP0399250
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| Compound Name |
2-(3,4-dihydroxyphenyl)-5-[2-(3,4-dimethoxyphenyl)ethyl-methylamino]-2-propan-2-ylpentanenitrile
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| Structure |
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| Formula |
C25H34N2O4
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| Molecular Weight |
426.557
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| Canonical SMILES |
COc1ccc(CCN(C)CCCC(C#N)(C(C)C)c2ccc(O)c(O)c2)cc1OC
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| InChI |
InChI=1S/C25H34N2O4/c1-18(2)25(17-26,20-8-9-21(28)22(29)16-20)12-6-13-27(3)14-11-19-7-10-23(30-4)24(15-19)31-5/h7-10,15-16,18,28-29H,6,11-14H2,1-5H3
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| InChIKey |
MOHIPCKXXCQYJQ-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: PT01546, ATP-dependent translocase ABCB1
Protein ID: PT02516, Multidrug resistance-associated protein 1