General Information of the Compound
| Compound ID |
CP0401537
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| Compound Name |
2-(2-{4-[3-(2-allylphenoxy)-2-hydroxypropyl]-1-piperazinyl}ethyl)-1H-benzo[de]isoquinoline-1,3(2H)-dione dihydrochloride
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| Structure |
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| Formula |
C30H33N3O4
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| Molecular Weight |
499.611
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| Canonical SMILES |
OC(COc1ccccc1CC=C)CN1CCN(CCN2C(=O)c3cccc4cccc(C2=O)c34)CC1
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| InChI |
InChI=1S/C30H33N3O4/c1-2-7-22-8-3-4-13-27(22)37-21-24(34)20-32-16-14-31(15-17-32)18-19-33-29(35)25-11-5-9-23-10-6-12-26(28(23)25)30(33)36/h2-6,8-13,24,34H,1,7,14-21H2
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| InChIKey |
YRMGKUZRKWDWIE-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: PT01179, Beta-1 adrenergic receptor
Protein ID: PT01494, Beta-2 adrenergic receptor
Protein ID: PT01493, Beta-3 adrenergic receptor