General Information of the Compound
| Compound ID |
CP0422859
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| Compound Name |
5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]-N-[2-[2-[2-[2-[9-[4-[5-[2-[[2-[4-[3-[7-amino-4-(furan-2-yl)-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-10-yl]propyl]phenoxy]acetyl]amino]ethylamino]-5-oxopentyl]triazol-1-yl]-3-oxononoxy]ethoxy]ethoxy]ethoxy]ethyl]pentanamide
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| Structure |
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| Formula |
C57H81N15O11S
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| Molecular Weight |
1184.436
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| Canonical SMILES |
Nc1nc2n(CCCc3ccc(OCC(=O)NCCNC(=O)CCCCc4cn(CCCCCCC(=O)CCOCCOCCOCCOCCNC(=O)CCCC[C@@H]5SC[C@@H]6NC(=O)N[C@H]56)nn4)cc3)ncc2c2nc(nn12)-c1ccco1
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| InChI |
InChI=1S/C57H81N15O11S/c58-56-66-54-45(55-65-53(68-72(55)56)47-14-10-28-82-47)37-62-71(54)27-9-11-41-18-20-44(21-19-41)83-39-51(76)60-24-23-59-49(74)16-6-4-12-42-38-70(69-67-42)26-8-2-1-3-13-43(73)22-29-78-31-33-80-35-36-81-34-32-79-30-25-61-50(75)17-7-5-15-48-52-46(40-84-48)63-57(77)64-52/h10,14,18-21,28,37-38,46,48,52H,1-9,11-13,15-17,22-27,29-36,39-40H2,(H2,58,66)(H,59,74)(H,60,76)(H,61,75)(H2,63,64,77)/t46-,48-,52-/m0/s1
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| InChIKey |
VBXNKQUDWVBLCP-PZAUNDBVSA-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: PT00862, Adenosine receptor A2a
Protein ID: PT01279, Adenosine receptor A3