General Information of the Compound
| Compound ID |
CP0414421
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| Compound Name |
N-[2-[2-[2-[6-[[2-[4-(2,2-difluoro-12-thiophen-2-yl-3-aza-1-azonia-2-boranuidatricyclo[7.3.0.03,7]dodeca-1(12),4,6,8,10-pentaen-4-yl)phenoxy]acetyl]amino]hexanoylamino]ethoxy]ethoxy]ethyl]-N'-[2-(4-methoxyphenyl)-1-oxo-[1,2,4]triazolo[4,3-a]quinoxalin-4-yl]butanediamide
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| Structure |
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| Formula |
C53H55BF2N10O9S
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| Molecular Weight |
1056.959
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| Canonical SMILES |
COc1ccc(cc1)-n1nc2c(NC(=O)CCC(=O)NCCOCCOCCNC(=O)CCCCCNC(=O)COc3ccc(cc3)C3=[N+]4C(C=C3)=Cc3ccc(-c5cccs5)n3[B-]4(F)F)nc3ccccc3n2c1=O
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| InChI |
InChI=1S/C53H55BF2N10O9S/c1-72-40-20-14-37(15-21-40)66-53(71)63-44-9-5-4-8-42(44)60-51(52(63)62-66)61-49(69)25-24-48(68)59-28-30-74-32-31-73-29-27-58-47(67)11-3-2-6-26-57-50(70)35-75-41-18-12-36(13-19-41)43-22-16-38-34-39-17-23-45(46-10-7-33-76-46)65(39)54(55,56)64(38)43/h4-5,7-10,12-23,33-34H,2-3,6,11,24-32,35H2,1H3,(H,57,70)(H,58,67)(H,59,68)(H,60,61,69)
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| InChIKey |
YCUUXSHUOIOSFF-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: PT01278, Adenosine receptor A2b
Protein ID: PT01279, Adenosine receptor A3