General Information of the Compound
| Compound ID |
CP0575002
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| Compound Name |
(2S,3S,4R,5R)-5-[6-[4-[[2-[[(2R)-2-[[(2R)-2-[6-[[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]hexanoylamino]propanoyl]amino]propanoyl]amino]acetyl]amino]butylamino]purin-9-yl]-N-ethyl-3,4-dihydroxyoxolane-2-carboxamide
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| Structure |
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| Formula |
C53H64BF2N13O10S
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| Molecular Weight |
1124.051
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| Canonical SMILES |
CCNC(=O)[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cnc2c(NCCCCNC(=O)CNC(=O)[C@@H](C)NC(=O)[C@@H](C)NC(=O)CCCCCNC(=O)COc3ccc(\C=C\C4=[N+]5C(C=C4)=Cc4ccc(-c6cccs6)n4[B-]5(F)F)cc3)ncnc12
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| InChI |
InChI=1S/C53H64BF2N13O10S/c1-4-57-52(77)47-45(73)46(74)53(79-47)67-31-64-44-48(62-30-63-49(44)67)60-25-9-8-24-58-42(71)28-61-50(75)32(2)66-51(76)33(3)65-41(70)12-6-5-7-23-59-43(72)29-78-38-20-14-34(15-21-38)13-16-35-17-18-36-27-37-19-22-39(40-11-10-26-80-40)69(37)54(55,56)68(35)36/h10-11,13-22,26-27,30-33,45-47,53,73-74H,4-9,12,23-25,28-29H2,1-3H3,(H,57,77)(H,58,71)(H,59,72)(H,61,75)(H,65,70)(H,66,76)(H,60,62,63)/b16-13+/t32-,33-,45+,46-,47+,53-/m1/s1
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| InChIKey |
NTVVEOMSKFSMRQ-CKZSZTANSA-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