General Information of the Compound
| Compound ID |
CP0866586
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| Compound Name |
(E)-5,5-difluoro-3-(4-(23-(2-(4-methoxyphenyl)-1-oxo-1,2,5a,9a-tetrahydro-[1,2,4]triazolo[4,3-a]quinoxalin-4-ylamino)-2,9,20,23-tetraoxo-13,16-dioxa-3,10,19-triazatricosyloxy)styryl)-7-(thiophen-2-yl)-5H-dipyrrolo[1,2-c:1',2'-f][1,3,2]diazaborinin-4-ium-5-uide
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| Structure |
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| Formula |
C55H57BF2N10O9S
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| Molecular Weight |
1082.997
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| Canonical SMILES |
COc1ccc(-n2nc3c(NC(=O)CCC(=O)NCCOCCOCCNC(=O)CCCCCNC(=O)COc4ccc(/C=C/C5=[N+]6C(=Cc7ccc(-c8cccs8)n7[B-]6(F)F)C=C5)cc4)nc4ccccc4n3c2=O)cc1
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| InChI |
InChI=1S/C55H57BF2N10O9S/c1-74-43-23-18-40(19-24-43)68-55(73)65-46-9-5-4-8-45(46)62-53(54(65)64-68)63-51(71)27-26-50(70)61-30-32-76-34-33-75-31-29-60-49(69)11-3-2-6-28-59-52(72)37-77-44-21-13-38(14-22-44)12-15-39-16-17-41-36-42-20-25-47(48-10-7-35-78-48)67(42)56(57,58)66(39)41/h4-5,7-10,12-25,35-36H,2-3,6,11,26-34,37H2,1H3,(H,59,72)(H,60,69)(H,61,70)(H,62,63,71)/b15-12+
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| InChIKey |
QZWJAYDEUOWPGW-NTCAYCPXSA-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: PT01278, Adenosine receptor A2b
Protein ID: PT01279, Adenosine receptor A3