General Information of the Compound
| Compound ID |
CP0444300
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| Compound Name |
azetidin-1-yl-[(2S,3S,4R,5R)-5-[2-chloro-6-[(3-iodophenyl)methylamino]purin-9-yl]-3,4-dihydroxythiolan-2-yl]methanone
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| Structure |
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| Formula |
C20H20ClIN6O3S
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| Molecular Weight |
586.843
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| Canonical SMILES |
O[C@H]1[C@@H](O)[C@@H](S[C@@H]1C(=O)N1CCC1)n1cnc2c(NCc3cccc(I)c3)nc(Cl)nc12
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| InChI |
InChI=1S/C20H20ClIN6O3S/c21-20-25-16(23-8-10-3-1-4-11(22)7-10)12-17(26-20)28(9-24-12)19-14(30)13(29)15(32-19)18(31)27-5-2-6-27/h1,3-4,7,9,13-15,19,29-30H,2,5-6,8H2,(H,23,25,26)/t13-,14+,15-,19+/m0/s1
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| InChIKey |
LNSSSKHVPAVKJO-QCUYGVNKSA-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