General Information of the Compound
| Compound ID |
CP0465007
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| Compound Name |
8-[4-[3-[4-[3-(azepan-1-yl)propoxy]phenyl]propyl]piperazin-1-yl]quinoline
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| Structure |
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| Formula |
C31H42N4O
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| Molecular Weight |
486.704
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| Canonical SMILES |
C(COc1ccc(CCCN2CCN(CC2)c2cccc3cccnc23)cc1)CN1CCCCCC1
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| InChI |
InChI=1S/C31H42N4O/c1-2-4-19-33(18-3-1)21-8-26-36-29-15-13-27(14-16-29)9-7-20-34-22-24-35(25-23-34)30-12-5-10-28-11-6-17-32-31(28)30/h5-6,10-17H,1-4,7-9,18-26H2
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| InChIKey |
XHHDACAEDLRJOJ-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: PT01089, Alpha-1A adrenergic receptor
Protein ID: PT01007, Alpha-1B adrenergic receptor
Protein ID: PT01206, Histamine H1 receptor
Protein ID: PT01194, Histamine H3 receptor
Protein ID: PT00897, Potassium voltage-gated channel subfamily H member 2