General Information of the Compound
| Compound ID |
CP0895926
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| Compound Name |
triethylamine hemi(5-(4-(2-(4-(3-(5-amino-2-(furan-2-yl)-7H-pyrazolo[4,3-e][1,2,4]triazolo[1,5-c]pyrimidin-7-yl)propyl)phenoxy)acetamido)butylcarbamoyl)-2-(6-amino-3-iminio-4,5-disulfonato-3H-xanthen-9-yl)benzoate)
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| Structure |
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| Formula |
C58H71N13O13S2
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| Molecular Weight |
1222.418
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| Canonical SMILES |
CCN(CC)CC.CCN(CC)CC.N=c1ccc2c(-c3ccc(C(=O)NCCCCNC(=O)COc4ccc(CCCn5ncc6c5nc(N)n5nc(-c7ccco7)nc65)cc4)cc3C(=O)O)c3ccc(N)c(S(=O)(=O)O)c3oc-2c1S(=O)(=O)O
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| InChI |
InChI=1S/C46H41N11O13S2.2C6H15N/c47-32-15-13-28-36(29-14-16-33(48)40(72(65,66)67)38(29)70-37(28)39(32)71(62,63)64)27-12-9-25(21-30(27)45(60)61)44(59)51-18-2-1-17-50-35(58)23-69-26-10-7-24(8-11-26)5-3-19-56-42-31(22-52-56)43-53-41(34-6-4-20-68-34)55-57(43)46(49)54-42;2*1-4-7(5-2)6-3/h4,6-16,20-22,47H,1-3,5,17-19,23,48H2,(H2,49,54)(H,50,58)(H,51,59)(H,60,61)(H,62,63,64)(H,65,66,67);2*4-6H2,1-3H3
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| InChIKey |
SVFNWZDDMDSRGT-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: PT06256, Adenosine receptor A2a