General Information of the Compound
| Compound ID |
CP0450305
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| Compound Name |
3-[8-[4-[2-[4-[3-(azepan-1-yl)propoxy]phenyl]ethyl]piperazin-1-yl]-6-butylquinolin-2-yl]propanoic acid
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| Structure |
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| Formula |
C37H52N4O3
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| Molecular Weight |
600.848
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| Canonical SMILES |
CCCCc1cc(N2CCN(CCc3ccc(OCCCN4CCCCCC4)cc3)CC2)c2nc(CCC(O)=O)ccc2c1
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| InChI |
InChI=1S/C37H52N4O3/c1-2-3-9-31-28-32-12-13-33(14-17-36(42)43)38-37(32)35(29-31)41-25-23-40(24-26-41)22-18-30-10-15-34(16-11-30)44-27-8-21-39-19-6-4-5-7-20-39/h10-13,15-16,28-29H,2-9,14,17-27H2,1H3,(H,42,43)
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| InChIKey |
JQNSYTMOXNMQTB-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