General Information of the Compound
| Compound ID |
CP0445899
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| Compound Name |
N-[3-[4-(8-amino-3-oxo-2-phenyl-[1,2,4]triazolo[4,3-a]pyrazin-6-yl)anilino]-3-oxopropyl]-3,5-ditert-butyl-4-hydroxybenzamide
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| Structure |
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| Formula |
C35H39N7O4
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| Molecular Weight |
621.742
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| Canonical SMILES |
CC(C)(C)c1cc(cc(c1O)C(C)(C)C)C(=O)NCCC(=O)Nc1ccc(cc1)-c1cn2c(nn(-c3ccccc3)c2=O)c(N)n1
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| InChI |
InChI=1S/C35H39N7O4/c1-34(2,3)25-18-22(19-26(29(25)44)35(4,5)6)32(45)37-17-16-28(43)38-23-14-12-21(13-15-23)27-20-41-31(30(36)39-27)40-42(33(41)46)24-10-8-7-9-11-24/h7-15,18-20,44H,16-17H2,1-6H3,(H2,36,39)(H,37,45)(H,38,43)
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| InChIKey |
GNROHNFPJCPGCQ-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: PT01608, Adenosine receptor A2a
Protein ID: PT01278, Adenosine receptor A2b
Protein ID: PT01279, Adenosine receptor A3