General Information of the Compound
| Compound ID |
CP0468325
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| Compound Name |
3-[8-[4-[2-[4-[3-(azepan-1-yl)propoxy]phenyl]ethyl]piperazin-1-yl]-6-benzylquinolin-2-yl]propanoic acid
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| Structure |
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| Formula |
C40H50N4O3
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| Molecular Weight |
634.865
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| Canonical SMILES |
OC(=O)CCc1ccc2cc(Cc3ccccc3)cc(N3CCN(CCc4ccc(OCCCN5CCCCCC5)cc4)CC3)c2n1
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| InChI |
InChI=1S/C40H50N4O3/c45-39(46)18-15-36-14-13-35-30-34(29-33-9-4-3-5-10-33)31-38(40(35)41-36)44-26-24-43(25-27-44)23-19-32-11-16-37(17-12-32)47-28-8-22-42-20-6-1-2-7-21-42/h3-5,9-14,16-17,30-31H,1-2,6-8,15,18-29H2,(H,45,46)
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| InChIKey |
FZTMDWIJTHPEMP-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