General Information of the Compound
| Compound ID |
CP0013424
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| Compound Name |
N-[4-[2-[(5-hydroxy-1,2,3,4-tetrahydronaphthalen-2-yl)-propylamino]ethyl]phenyl]-3-[1-[10-[methyl-[5-[[2-[5-[2-(2-methyl-1,3-thiazol-4-yl)ethynyl]pyridin-3-yl]oxyacetyl]amino]pentyl]amino]decyl]triazol-4-yl]propanamide
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| Structure |
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| Formula |
C55H75N9O4S
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| Molecular Weight |
958.331
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| Canonical SMILES |
CCCN(CCc1ccc(NC(=O)CCc2cn(CCCCCCCCCCN(C)CCCCCNC(=O)COc3cncc(c3)C#Cc3csc(C)n3)nn2)cc1)C1CCc2c(O)cccc2C1
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| InChI |
InChI=1S/C55H75N9O4S/c1-4-31-63(50-26-27-52-46(37-50)17-16-18-53(52)65)35-29-44-19-22-47(23-20-44)59-54(66)28-25-48-40-64(61-60-48)34-15-10-8-6-5-7-9-13-32-62(3)33-14-11-12-30-57-55(67)41-68-51-36-45(38-56-39-51)21-24-49-42-69-43(2)58-49/h16-20,22-23,36,38-40,42,50,65H,4-15,25-35,37,41H2,1-3H3,(H,57,67)(H,59,66)
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| InChIKey |
FOVUVYKDWJUHPC-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