General Information of the Compound
| Compound ID |
CP0543934
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| Compound Name |
5-[5-[[2-[4-[(E)-2-(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)ethenyl]phenoxy]acetyl]amino]pentanoylamino]-N-[3-[2-[[2-[4-(2,6-dioxo-1,3-dipropyl-7H-purin-8-yl)phenoxy]acetyl]amino]ethylamino]-3-oxopropyl]pentanamide
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| Structure |
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| Formula |
C57H66BF2N11O9S
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| Molecular Weight |
1130.098
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| Canonical SMILES |
CCCn1c2nc([nH]c2c(=O)n(CCC)c1=O)-c1ccc(OCC(=O)NCCNC(=O)CCNC(=O)CCCCNC(=O)CCCCNC(=O)COc2ccc(\C=C\C3=[N+]4C(C=C3)=Cc3ccc(-c5cccs5)n3[B-]4(F)F)cc2)cc1
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| InChI |
InChI=1S/C57H66BF2N11O9S/c1-3-33-68-55-53(56(77)69(34-4-2)57(68)78)66-54(67-55)40-16-24-45(25-17-40)80-38-52(76)65-32-31-64-50(74)27-30-63-49(73)12-5-7-28-61-48(72)11-6-8-29-62-51(75)37-79-44-22-14-39(15-23-44)13-18-41-19-20-42-36-43-21-26-46(47-10-9-35-81-47)71(43)58(59,60)70(41)42/h9-10,13-26,35-36H,3-8,11-12,27-34,37-38H2,1-2H3,(H,61,72)(H,62,75)(H,63,73)(H,64,74)(H,65,76)(H,66,67)/b18-13+
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| InChIKey |
CRPDTAHDJGSKCI-QGOAFFKASA-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: PT01717, Adenosine receptor A1