General Information of the Compound
| Compound ID |
CP0448575
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| Compound Name |
methyl (2S)-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-(1H-indol-3-yl)propanoate
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| Structure |
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| Formula |
C35H41N9O7
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| Molecular Weight |
699.769
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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](Cc4c[nH]c5ccccc45)C(=O)OC)cc3)nc12
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| InChI |
InChI=1S/C35H41N9O7/c1-3-37-32(48)29-27(46)28(47)33(51-29)44-18-40-26-30(36)42-35(43-31(26)44)38-15-14-20-10-8-19(9-11-20)12-13-25(45)41-24(34(49)50-2)16-21-17-39-23-7-5-4-6-22(21)23/h4-11,17-18,24,27-29,33,39,46-47H,3,12-16H2,1-2H3,(H,37,48)(H,41,45)(H3,36,38,42,43)/t24-,27-,28+,29-,33+/m0/s1
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| InChIKey |
WPQKCNOVLXDKLF-SNPPRPGFSA-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