General Information of the Compound
| Compound ID |
CP0461431
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| Compound Name |
8-[4-[2-[4-[3-(azepan-1-yl)propoxy]phenyl]ethyl]piperazin-1-yl]quinoline-6-carboxylic acid
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| Structure |
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| Formula |
C31H40N4O3
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| Molecular Weight |
516.686
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| Canonical SMILES |
OC(=O)c1cc(N2CCN(CCc3ccc(OCCCN4CCCCCC4)cc3)CC2)c2ncccc2c1
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| InChI |
InChI=1S/C31H40N4O3/c36-31(37)27-23-26-7-5-13-32-30(26)29(24-27)35-20-18-34(19-21-35)17-12-25-8-10-28(11-9-25)38-22-6-16-33-14-3-1-2-4-15-33/h5,7-11,13,23-24H,1-4,6,12,14-22H2,(H,36,37)
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| InChIKey |
JEMXPJDXKPVMFB-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