General Information of the Compound
| Compound ID |
CP0521553
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| Compound Name |
N-[3-(2,2-difluoro-4,6,10,12-tetramethyl-3-aza-1-azonia-2-boranuidatricyclo[7.3.0.03,7]dodeca-1(12),4,6,8,10-pentaen-8-yl)propyl]-2-[4-(2,6-dioxo-1-propyl-3,7-dihydropurin-8-yl)phenoxy]acetamide
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| Structure |
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| Formula |
C32H36BF2N7O4
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| Molecular Weight |
631.493
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| Canonical SMILES |
CCCn1c(=O)[nH]c2nc([nH]c2c1=O)-c1ccc(OCC(=O)NCCCC2=C3C(C)=CC(C)=[N+]3[B-](F)(F)n3c(C)cc(C)c23)cc1
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| InChI |
InChI=1S/C32H36BF2N7O4/c1-6-14-40-31(44)26-30(39-32(40)45)38-29(37-26)22-9-11-23(12-10-22)46-17-25(43)36-13-7-8-24-27-18(2)15-20(4)41(27)33(34,35)42-21(5)16-19(3)28(24)42/h9-12,15-16H,6-8,13-14,17H2,1-5H3,(H,36,43)(H,37,38)(H,39,45)
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| InChIKey |
VYDNOKLVKMWEMB-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: PT01278, Adenosine receptor A2b
Protein ID: PT01279, Adenosine receptor A3