General Information of the Compound
| Compound ID |
CP0870312
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| Compound Name |
(S)-2-(3-oxo-6-(piperidin-1-yl)-[1,2,4]triazolo[4,3-b]pyridazin-2(3H)-yl)-N-(1-(4-(trifluoromethoxy)phenyl)ethyl)acetamide
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| Structure |
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| Formula |
C21H23F3N6O3
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| Molecular Weight |
464.448
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| Canonical SMILES |
C[C@H](NC(=O)Cn1nc2ccc(N3CCCCC3)nn2c1=O)c1ccc(OC(F)(F)F)cc1
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| InChI |
InChI=1S/C21H23F3N6O3/c1-14(15-5-7-16(8-6-15)33-21(22,23)24)25-19(31)13-29-20(32)30-18(26-29)10-9-17(27-30)28-11-3-2-4-12-28/h5-10,14H,2-4,11-13H2,1H3,(H,25,31)/t14-/m0/s1
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| InChIKey |
OUUAJFAMODVKGZ-AWEZNQCLSA-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: PT06277, Probable G-protein coupled receptor 139
Protein ID: PT06789, Probable G-protein coupled receptor 139