General Information of the Compound
| Compound ID |
CP0919407
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| Compound Name |
1-((1H-Pyrrolo[2,3-b]pyridine-3-yl)methyl)-4-(4-(methylthio)phenyl)piperidin-4-ol oxalate
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| Structure |
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| Formula |
C22H25N3O5S
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| Molecular Weight |
443.525
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| Canonical SMILES |
CSc1ccc(C2(O)CCN(Cc3c[nH]c4ncccc34)CC2)cc1.O=C(O)C(=O)O
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| InChI |
InChI=1S/C20H23N3OS.C2H2O4/c1-25-17-6-4-16(5-7-17)20(24)8-11-23(12-9-20)14-15-13-22-19-18(15)3-2-10-21-19;3-1(4)2(5)6/h2-7,10,13,24H,8-9,11-12,14H2,1H3,(H,21,22);(H,3,4)(H,5,6)
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| InChIKey |
ZJBZVVQBBIUPAS-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: PT00943, D(3) dopamine receptor
Protein ID: PT01161, D(4) dopamine receptor