General Information of the Compound
| Compound ID |
CP0069170
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| Compound Name |
N-[4-(furan-2-yl)-11-(3-phenylpropyl)-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(12),2,4,7,9-pentaen-7-yl]-2-naphthalen-1-ylacetamide
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| Structure |
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| Formula |
C31H25N7O2
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| Molecular Weight |
527.588
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| Canonical SMILES |
O=C(Cc1cccc2ccccc12)Nc1nc2nn(CCCc3ccccc3)cc2c2nc(nn12)-c1ccco1
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| InChI |
InChI=1S/C31H25N7O2/c39-27(19-23-14-6-13-22-12-4-5-15-24(22)23)32-31-34-28-25(30-33-29(36-38(30)31)26-16-8-18-40-26)20-37(35-28)17-7-11-21-9-2-1-3-10-21/h1-6,8-10,12-16,18,20H,7,11,17,19H2,(H,32,34,35,39)
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| InChIKey |
OOTVLKSCGYKBDY-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