General Information of the Compound
| Compound ID |
CP0436903
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| Compound Name |
N-[2-[4-(8-amino-3-oxo-2-phenyl-[1,2,4]triazolo[4,3-a]pyrazin-6-yl)phenoxy]ethyl]-3,5-ditert-butyl-4-hydroxybenzamide
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| Structure |
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| Formula |
C34H38N6O4
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| Molecular Weight |
594.716
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| Canonical SMILES |
CC(C)(C)c1cc(cc(c1O)C(C)(C)C)C(=O)NCCOc1ccc(cc1)-c1cn2c(nn(-c3ccccc3)c2=O)c(N)n1
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| InChI |
InChI=1S/C34H38N6O4/c1-33(2,3)25-18-22(19-26(28(25)41)34(4,5)6)31(42)36-16-17-44-24-14-12-21(13-15-24)27-20-39-30(29(35)37-27)38-40(32(39)43)23-10-8-7-9-11-23/h7-15,18-20,41H,16-17H2,1-6H3,(H2,35,37)(H,36,42)
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| InChIKey |
DIPJFYBENYVKJU-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