General Information of the Compound
| Compound ID |
CP0461527
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| Compound Name |
5-[2-[4-[[3-[(3S,5R)-3,5-dimethylpiperazin-1-yl]phenyl]methyl]piperidin-1-yl]ethoxy]-2-methylquinoline
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| Structure |
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| Formula |
C30H40N4O
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| Molecular Weight |
472.677
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| Canonical SMILES |
C[C@H]1CN(C[C@@H](C)N1)c1cccc(CC2CCN(CCOc3cccc4nc(C)ccc34)CC2)c1
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| InChI |
InChI=1S/C30H40N4O/c1-22-10-11-28-29(32-22)8-5-9-30(28)35-17-16-33-14-12-25(13-15-33)18-26-6-4-7-27(19-26)34-20-23(2)31-24(3)21-34/h4-11,19,23-25,31H,12-18,20-21H2,1-3H3/t23-,24+
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| InChIKey |
NMPMXBWKUBBUAY-PSWAGMNNSA-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: PT00819, 5-hydroxytryptamine receptor 1A
Protein ID: PT01202, 5-hydroxytryptamine receptor 1B
Protein ID: PT00827, 5-hydroxytryptamine receptor 1D