General Information of the Compound
| Compound ID |
CP0427746
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| Compound Name |
(2R,3R,4S,5R)-2-(6-amino-2-(2-(5-chloro-1H-indol-3-yl)ethoxy)-9H-purin-9-yl)-5-(hydroxymethyl)-tetrahydrofuran-3,4-diol
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| Synonyms |
2-(3''''(5''''-chloro-indolyl)ethyloxy)adenosine
2-(3''(5''-chloro-indolyl)ethyloxy)adenosine
BDBM50208782
CHEMBL222442
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| Structure |
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| Formula |
C20H21ClN6O5
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| Molecular Weight |
460.878
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| Canonical SMILES |
Nc1nc(OCCc2c[nH]c3ccc(Cl)cc23)nc2n(cnc12)[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O
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| InChI |
InChI=1S/C20H21ClN6O5/c21-10-1-2-12-11(5-10)9(6-23-12)3-4-31-20-25-17(22)14-18(26-20)27(8-24-14)19-16(30)15(29)13(7-28)32-19/h1-2,5-6,8,13,15-16,19,23,28-30H,3-4,7H2,(H2,22,25,26)/t13-,15-,16-,19-/m1/s1
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| InChIKey |
RBLGZQGAVZQMSY-NVQRDWNXSA-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
Clinical Information about the Compound