General Information of the Compound
| Compound ID |
CP0848183
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| Compound Name |
1-methyl-4-[1-(oxane-4-sulfonyl)-4-[4-(trifluoromethyl)phenyl]-1H-pyrrolo[2,3-b]pyridin-6-yl]piperazine
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| Structure |
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| Formula |
C24H27F3N4O3S
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| Molecular Weight |
508.566
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| Canonical SMILES |
CN1CCN(c2cc(-c3ccc(C(F)(F)F)cc3)c3ccn(S(=O)(=O)C4CCOCC4)c3n2)CC1
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| InChI |
InChI=1S/C24H27F3N4O3S/c1-29-10-12-30(13-11-29)22-16-21(17-2-4-18(5-3-17)24(25,26)27)20-6-9-31(23(20)28-22)35(32,33)19-7-14-34-15-8-19/h2-6,9,16,19H,7-8,10-15H2,1H3
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| InChIKey |
YDIDXPKIMIHSET-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: PT01354, 5-hydroxytryptamine receptor 6
Protein ID: PT01005, D(2) dopamine receptor