General Information of the Compound
| Compound ID |
CP0544247
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| Compound Name |
2-[3-(dimethylamino)-6-dimethylazaniumylidenexanthen-9-yl]-5-[2-[2-[2-[2-[[1-[[4-(3-piperidin-1-ylpropoxy)phenyl]methyl]piperidine-4-carbonyl]amino]ethoxy]ethoxy]ethoxy]ethylcarbamoyl]benzoate
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| Structure |
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| Formula |
C54H70N6O9
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| Molecular Weight |
947.187
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| Canonical SMILES |
CN(C)c1ccc2c(-c3ccc(cc3C([O-])=O)C(=O)NCCOCCOCCOCCNC(=O)C3CCN(Cc4ccc(OCCCN5CCCCC5)cc4)CC3)c3ccc(cc3oc2c1)=[N+](C)C
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| InChI |
InChI=1S/C54H70N6O9/c1-57(2)42-12-17-46-49(36-42)69-50-37-43(58(3)4)13-18-47(50)51(46)45-16-11-41(35-48(45)54(63)64)53(62)56-22-30-66-32-34-67-33-31-65-29-21-55-52(61)40-19-26-60(27-20-40)38-39-9-14-44(15-10-39)68-28-8-25-59-23-6-5-7-24-59/h9-18,35-37,40H,5-8,19-34,38H2,1-4H3,(H2-,55,56,61,62,63,64)
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| InChIKey |
HCGJLZJKRXHJPL-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: PT01206, Histamine H1 receptor
Protein ID: PT01357, Histamine H2 receptor
Protein ID: PT01194, Histamine H3 receptor
Protein ID: PT01711, Histamine H4 receptor