General Information of the Compound
| Compound ID |
CP0450306
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| Compound Name |
8-[4-[2-[4-[3-(azepan-1-yl)propoxy]phenyl]ethyl]piperazin-1-yl]quinoline-2-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)c1ccc2cccc(N3CCN(CCc4ccc(OCCCN5CCCCCC5)cc4)CC3)c2n1
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| InChI |
InChI=1S/C31H40N4O3/c36-31(37)28-14-11-26-7-5-8-29(30(26)32-28)35-22-20-34(21-23-35)19-15-25-9-12-27(13-10-25)38-24-6-18-33-16-3-1-2-4-17-33/h5,7-14H,1-4,6,15-24H2,(H,36,37)
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| InChIKey |
VGLVSBTUAYHUEF-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