General Information of the Compound
| Compound ID |
CP0490526
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| Compound Name |
(1S,2R,3S,4R,5S)-4-[2-[6-(2-aminoethylamino)-6-oxohex-1-ynyl]-6-[(3-chlorophenyl)methylamino]purin-9-yl]-2,3-dihydroxy-N-methylbicyclo[3.1.0]hexane-1-carboxamide
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| Structure |
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| Formula |
C28H33ClN8O4
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| Molecular Weight |
581.077
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| Canonical SMILES |
CNC(=O)[C@@]12C[C@@H]1[C@H]([C@H](O)[C@@H]2O)n1cnc2c(NCc3cccc(Cl)c3)nc(nc12)C#CCCCC(=O)NCCN
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| InChI |
InChI=1S/C28H33ClN8O4/c1-31-27(41)28-13-18(28)22(23(39)24(28)40)37-15-34-21-25(33-14-16-6-5-7-17(29)12-16)35-19(36-26(21)37)8-3-2-4-9-20(38)32-11-10-30/h5-7,12,15,18,22-24,39-40H,2,4,9-11,13-14,30H2,1H3,(H,31,41)(H,32,38)(H,33,35,36)/t18-,22-,23+,24+,28+/m1/s1
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| InChIKey |
YREVRKNBIMSBSA-JIGPFOKVSA-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: PT05020, Adenosine receptor A1
Protein ID: PT01279, Adenosine receptor A3
Protein ID: PT05025, Adenosine receptor A3