General Information of the Compound
| Compound ID |
CP0011589
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| Compound Name |
N-[4-[2-[(5-hydroxy-1,2,3,4-tetrahydronaphthalen-2-yl)-propylamino]ethyl]phenyl]-3-[1-[8-[methyl-[5-[[2-[5-[2-(2-methyl-1,3-thiazol-4-yl)ethynyl]pyridin-3-yl]oxyacetyl]amino]pentyl]amino]octyl]triazol-4-yl]propanamide
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| Structure |
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| Formula |
C53H71N9O4S
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| Molecular Weight |
930.277
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| Canonical SMILES |
CCCN(CCc1ccc(NC(=O)CCc2cn(CCCCCCCCN(C)CCCCCNC(=O)COc3cncc(c3)C#Cc3csc(C)n3)nn2)cc1)C1CCc2c(O)cccc2C1
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| InChI |
InChI=1S/C53H71N9O4S/c1-4-29-61(48-24-25-50-44(35-48)15-14-16-51(50)63)33-27-42-17-20-45(21-18-42)57-52(64)26-23-46-38-62(59-58-46)32-13-8-6-5-7-11-30-60(3)31-12-9-10-28-55-53(65)39-66-49-34-43(36-54-37-49)19-22-47-40-67-41(2)56-47/h14-18,20-21,34,36-38,40,48,63H,4-13,23-33,35,39H2,1-3H3,(H,55,65)(H,57,64)
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| InChIKey |
JARVFDGWRKYKRC-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: PT01005, D(2) dopamine receptor
Protein ID: PT00854, Metabotropic glutamate receptor 5