General Information of the Compound
| Compound ID |
CP0806596
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| Compound Name |
US9227979, 1
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| Structure |
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| Formula |
C32H21N9O6S
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| Molecular Weight |
659.644
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| Canonical SMILES |
Cn1cc2c(nc(NNC(=S)Nc3ccc(-c4c5ccc(=O)cc-5oc5cc(O)ccc45)c(C(=O)O)c3)n3nc(-c4ccco4)nc23)n1
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| InChI |
InChI=1S/C32H21N9O6S/c1-40-14-22-27(38-40)35-31(41-29(22)34-28(39-41)23-3-2-10-46-23)36-37-32(48)33-15-4-7-18(21(11-15)30(44)45)26-19-8-5-16(42)12-24(19)47-25-13-17(43)6-9-20(25)26/h2-14,42H,1H3,(H,44,45)(H2,33,37,48)(H,35,36,38)
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| InChIKey |
WNVCMUJTUUNZEO-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