General Information of the Compound
| Compound ID |
CP0445369
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| Compound Name |
4-[[4-(furan-2-yl)-11-methyl-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(12),2,4,7,9-pentaen-7-yl]carbamoylamino]-N-(3-phenylpropyl)piperidine-1-carboxamide
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| Structure |
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| Formula |
C27H30N10O3
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| Molecular Weight |
542.604
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| Canonical SMILES |
Cn1cc2c(n1)nc(NC(=O)NC1CCN(CC1)C(=O)NCCCc1ccccc1)n1nc(nc21)-c1ccco1
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| InChI |
InChI=1S/C27H30N10O3/c1-35-17-20-22(33-35)31-25(37-24(20)30-23(34-37)21-10-6-16-40-21)32-26(38)29-19-11-14-36(15-12-19)27(39)28-13-5-9-18-7-3-2-4-8-18/h2-4,6-8,10,16-17,19H,5,9,11-15H2,1H3,(H,28,39)(H2,29,31,32,33,38)
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| InChIKey |
OGOXUHKBRMQKAY-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