General Information of the Compound
| Compound ID |
CP0902331
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| Compound Name |
5-(3-(3-(2-(2-(3-((2-(Furan-2-yl)-8-methyl-8H-pyrazolo[4,3-e]-[1,2,4]triazolo[1,5-c]pyrimidin-5-yl)amino)propoxy)ethoxy)-ethoxy)propyl)thioureido)-2-(6-hydroxy-3-oxo-3H-xanthen-9-yl)-benzoic acid
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| Structure |
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| Formula |
C42H41N9O9S
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| Molecular Weight |
847.911
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| Canonical SMILES |
Cn1cc2c(nc(NCCCOCCOCCOCCCNC(=S)Nc3ccc(-c4c5ccc(=O)cc-5oc5cc(O)ccc45)c(C(=O)O)c3)n3nc(-c4ccco4)nc23)n1
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| InChI |
InChI=1S/C42H41N9O9S/c1-50-24-32-37(48-50)47-41(51-39(32)46-38(49-51)33-5-2-16-59-33)43-12-3-14-56-17-19-58-20-18-57-15-4-13-44-42(61)45-25-6-9-28(31(21-25)40(54)55)36-29-10-7-26(52)22-34(29)60-35-23-27(53)8-11-30(35)36/h2,5-11,16,21-24,52H,3-4,12-15,17-20H2,1H3,(H,54,55)(H,43,47,48)(H2,44,45,61)
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| InChIKey |
LUPSHLDLDDIQJU-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: PT00840, Adenosine receptor A1
Protein ID: PT00862, Adenosine receptor A2a
Protein ID: PT01279, Adenosine receptor A3