General Information of the Compound
| Compound ID |
CP0436336
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| Compound Name |
(2S,3S,4R,5R)-5-[2-[2-[4-[(3,5-ditert-butyl-4-hydroxybenzoyl)amino]phenyl]ethylamino]-6-(2,2-diphenylethylamino)purin-9-yl]-N-ethyl-3,4-dihydroxyoxolane-2-carboxamide
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| Structure |
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| Formula |
C49H58N8O6
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| Molecular Weight |
855.053
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| Canonical SMILES |
CCNC(=O)[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cnc2c(NCC(c3ccccc3)c3ccccc3)nc(NCCc3ccc(NC(=O)c4cc(c(O)c(c4)C(C)(C)C)C(C)(C)C)cc3)nc12
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| InChI |
InChI=1S/C49H58N8O6/c1-8-50-45(62)41-39(59)40(60)46(63-41)57-28-53-37-42(52-27-34(30-15-11-9-12-16-30)31-17-13-10-14-18-31)55-47(56-43(37)57)51-24-23-29-19-21-33(22-20-29)54-44(61)32-25-35(48(2,3)4)38(58)36(26-32)49(5,6)7/h9-22,25-26,28,34,39-41,46,58-60H,8,23-24,27H2,1-7H3,(H,50,62)(H,54,61)(H2,51,52,55,56)/t39-,40+,41-,46+/m0/s1
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| InChIKey |
ZICUBSLOCNALOA-FWBSXESASA-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: PT01278, Adenosine receptor A2b
Protein ID: PT01279, Adenosine receptor A3