General Information of the Compound
| Compound ID |
CP0464411
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| Compound Name |
3-[8-[4-[2-[4-[3-(azepan-1-yl)propoxy]phenyl]ethyl]piperazin-1-yl]-6-ethylquinolin-2-yl]propanoic acid
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| Structure |
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| Formula |
C35H48N4O3
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| Molecular Weight |
572.794
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| Canonical SMILES |
CCc1cc(N2CCN(CCc3ccc(OCCCN4CCCCCC4)cc3)CC2)c2nc(CCC(O)=O)ccc2c1
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| InChI |
InChI=1S/C35H48N4O3/c1-2-28-26-30-10-11-31(12-15-34(40)41)36-35(30)33(27-28)39-23-21-38(22-24-39)20-16-29-8-13-32(14-9-29)42-25-7-19-37-17-5-3-4-6-18-37/h8-11,13-14,26-27H,2-7,12,15-25H2,1H3,(H,40,41)
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| InChIKey |
WRWUGHDNJYUGGD-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