General Information of the Compound
| Compound ID |
CP0179369
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| Compound Name |
4-(1-benzylpiperidin-4-yl)-2-[(8-hydroxyquinolin-5-yl)methyl-prop-2-ynylamino]butanenitrile
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| Structure |
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| Formula |
C29H32N4O
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| Molecular Weight |
452.602
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| Canonical SMILES |
Oc1ccc(CN(CC#C)C(CCC2CCN(Cc3ccccc3)CC2)C#N)c2cccnc12
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| InChI |
InChI=1S/C29H32N4O/c1-2-17-33(22-25-11-13-28(34)29-27(25)9-6-16-31-29)26(20-30)12-10-23-14-18-32(19-15-23)21-24-7-4-3-5-8-24/h1,3-9,11,13,16,23,26,34H,10,12,14-15,17-19,21-22H2
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| InChIKey |
ATRSFRGWPPYVGZ-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: PT00820, Acetylcholinesterase
Protein ID: PT00826, Cholinesterase