General Information of the Compound
| Compound ID |
CP0449386
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| Compound Name |
5-[[(4-pyridyl)amino]carbonyl]amino-[8-(3-benzyloxypropyl)-2-(furan-2-yl)-8H-pyrazolo[4,3-e][1,2,4]triazolo[1,5-c]pyrimidine
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| Structure |
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| Formula |
C26H23N9O3
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| Molecular Weight |
509.53
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| Canonical SMILES |
O=C(Nc1ccncc1)Nc1nc2nn(CCCOCc3ccccc3)cc2c2nc(nn12)-c1ccco1
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| InChI |
InChI=1S/C26H23N9O3/c36-26(28-19-9-11-27-12-10-19)31-25-30-22-20(24-29-23(33-35(24)25)21-8-4-15-38-21)16-34(32-22)13-5-14-37-17-18-6-2-1-3-7-18/h1-4,6-12,15-16H,5,13-14,17H2,(H2,27,28,30,31,32,36)
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| InChIKey |
XHQMRBIQONBIFX-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
Protein ID: PT01278, Adenosine receptor A2b
Protein ID: PT01279, Adenosine receptor A3