General Information of the Compound
| Compound ID |
CP0534877
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| Compound Name |
(2E)-1-[6-[[3-[[3-[2-[[4-(2,6-dioxo-1,3-dipropyl-7H-purin-8-yl)bicyclo[2.2.2]octane-1-carbonyl]amino]ethylamino]-3-oxopropyl]amino]-3-oxopropyl]amino]-6-oxohexyl]-3,3-dimethyl-2-[(2E,4E)-5-(1,3,3-trimethyl-5-sulfoindol-1-ium-2-yl)penta-2,4-dienylidene]indole-5-sulfonate
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| Structure |
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| Formula |
C60H80N10O12S2
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| Molecular Weight |
1197.492
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| Canonical SMILES |
CCCn1c2nc([nH]c2c(=O)n(CCC)c1=O)C12CCC(CC1)(CC2)C(=O)NCCNC(=O)CCNC(=O)CCNC(=O)CCCCC[N+]1=C(\C=C\C=C\C=C2\N(C)c3ccc(cc3C2(C)C)S(O)(=O)=O)C(C)(C)c2cc(ccc12)S([O-])(=O)=O
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| InChI |
InChI=1S/C60H80N10O12S2/c1-8-35-69-52-51(53(74)70(36-9-2)56(69)76)65-54(66-52)59-25-28-60(29-26-59,30-27-59)55(75)64-34-33-63-50(73)24-32-62-49(72)23-31-61-48(71)18-14-11-15-37-68-45-22-20-41(84(80,81)82)39-43(45)58(5,6)47(68)17-13-10-12-16-46-57(3,4)42-38-40(83(77,78)79)19-21-44(42)67(46)7/h10,12-13,16-17,19-22,38-39H,8-9,11,14-15,18,23-37H2,1-7H3,(H6-,61,62,63,64,65,66,71,72,73,74,75,77,78,79,80,81,82)
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| InChIKey |
RSQNWFQGKRBBTQ-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
Cell-based Assay
Protein ID: PT00862, Adenosine receptor A2a
Protein ID: PT01278, Adenosine receptor A2b
Protein ID: PT01279, Adenosine receptor A3