General Information of the Compound
| Compound ID |
CP0431159
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| Compound Name |
methyl (2R)-2-[3-[4-[2-[[6-amino-9-[(2R,3R,4S,5S)-5-(ethylcarbamoyl)-3,4-dihydroxyoxolan-2-yl]purin-2-yl]amino]ethyl]phenyl]propanoylamino]-3-phenylpropanoate
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| Structure |
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| Formula |
C33H40N8O7
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| Molecular Weight |
660.732
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| Canonical SMILES |
CCNC(=O)[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cnc2c(N)nc(NCCc3ccc(CCC(=O)N[C@H](Cc4ccccc4)C(=O)OC)cc3)nc12
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| InChI |
InChI=1S/C33H40N8O7/c1-3-35-30(45)27-25(43)26(44)31(48-27)41-18-37-24-28(34)39-33(40-29(24)41)36-16-15-20-11-9-19(10-12-20)13-14-23(42)38-22(32(46)47-2)17-21-7-5-4-6-8-21/h4-12,18,22,25-27,31,43-44H,3,13-17H2,1-2H3,(H,35,45)(H,38,42)(H3,34,36,39,40)/t22-,25+,26-,27+,31-/m1/s1
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| InChIKey |
BWHLYEQTTHPURZ-ZOPCGFQQSA-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