General Information of the Compound
| Compound ID |
CP0442192
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| Compound Name |
2-Hydroxymethyl-5-[6-(3-iodo-benzylamino)-2-(4-pyridin-2-yl-pyrazol-1-yl)-purin-9-yl]-tetrahydro-furan-3,4-diol
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| Structure |
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| Formula |
C25H23IN8O4
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| Molecular Weight |
626.415
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| Canonical SMILES |
OC[C@H]1OC([C@H](O)[C@@H]1O)n1cnc2c(NCc3cccc(I)c3)nc(nc12)-n1cc(cn1)-c1ccccn1
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| InChI |
InChI=1S/C25H23IN8O4/c26-16-5-3-4-14(8-16)9-28-22-19-23(33(13-29-19)24-21(37)20(36)18(12-35)38-24)32-25(31-22)34-11-15(10-30-34)17-6-1-2-7-27-17/h1-8,10-11,13,18,20-21,24,35-37H,9,12H2,(H,28,31,32)/t18-,20-,21-,24?/m1/s1
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| InChIKey |
QWTDGPJLRKNHEC-BPOYXTRHSA-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