General Information of the Compound
| Compound ID |
CP0401423
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| Compound Name |
N-[4-(furan-2-yl)-11-methyl-12-methylsulfanyl-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(12),2,4,7,9-pentaen-7-yl]-2-[4-(2-methylpropyl)phenyl]acetamide
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| Structure |
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| Formula |
C24H25N7O2S
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| Molecular Weight |
475.578
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| Canonical SMILES |
CSc1n(C)nc2nc(NC(=O)Cc3ccc(CC(C)C)cc3)n3nc(nc3c12)-c1ccco1
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| InChI |
InChI=1S/C24H25N7O2S/c1-14(2)12-15-7-9-16(10-8-15)13-18(32)25-24-27-21-19(23(34-4)30(3)28-21)22-26-20(29-31(22)24)17-6-5-11-33-17/h5-11,14H,12-13H2,1-4H3,(H,25,27,28,32)
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| InChIKey |
PPKKSLWWZOBHPQ-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