General Information of the Compound
| Compound ID |
CP0012430
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| Compound Name |
N-[4-[2-[(5-hydroxy-1,2,3,4-tetrahydronaphthalen-2-yl)-propylamino]ethyl]phenyl]-3-[1-[6-[[2-[5-[2-(2-methyl-1,3-thiazol-4-yl)ethynyl]pyridin-3-yl]oxyacetyl]amino]hexyl]triazol-4-yl]propanamide
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| Structure |
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| Formula |
C45H54N8O4S
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| Molecular Weight |
803.046
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| Canonical SMILES |
CCCN(CCc1ccc(NC(=O)CCc2cn(CCCCCCNC(=O)COc3cncc(c3)C#Cc3csc(C)n3)nn2)cc1)C1CCc2c(O)cccc2C1
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| InChI |
InChI=1S/C45H54N8O4S/c1-3-23-52(40-18-19-42-36(27-40)9-8-10-43(42)54)25-21-34-11-14-37(15-12-34)49-44(55)20-17-38-30-53(51-50-38)24-7-5-4-6-22-47-45(56)31-57-41-26-35(28-46-29-41)13-16-39-32-58-33(2)48-39/h8-12,14-15,26,28-30,32,40,54H,3-7,17-25,27,31H2,1-2H3,(H,47,56)(H,49,55)
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| InChIKey |
FFSGPPYSYVXBKP-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