General Information of the Compound
| Compound ID |
CP0437988
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| Compound Name |
methyl 2-[4-[3-[7-amino-4-(furan-2-yl)-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-10-yl]propyl]phenoxy]acetate
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| Structure |
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| Formula |
C22H21N7O4
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| Molecular Weight |
447.455
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| Canonical SMILES |
COC(=O)COc1ccc(CCCn2ncc3c2nc(N)n2nc(nc32)-c2ccco2)cc1
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| InChI |
InChI=1S/C22H21N7O4/c1-31-18(30)13-33-15-8-6-14(7-9-15)4-2-10-28-20-16(12-24-28)21-25-19(17-5-3-11-32-17)27-29(21)22(23)26-20/h3,5-9,11-12H,2,4,10,13H2,1H3,(H2,23,26)
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| InChIKey |
NXKIEGSMAYENNA-UHFFFAOYSA-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