General Information of the Compound
| Compound ID |
CP0887597
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| Compound Name |
(S)-N-(1-(4-chloro-3-fluorophenyl)ethyl)-2-(5-(4-methylpiperazin-1-yl)-3-oxo-[1,2,4]triazolo[4,3-a]pyridin-2(3H)-yl)acetamide
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| Structure |
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| Formula |
C21H24ClFN6O2
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| Molecular Weight |
446.914
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| Canonical SMILES |
C[C@H](NC(=O)Cn1nc2cccc(N3CCN(C)CC3)n2c1=O)c1ccc(Cl)c(F)c1
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| InChI |
InChI=1S/C21H24ClFN6O2/c1-14(15-6-7-16(22)17(23)12-15)24-19(30)13-28-21(31)29-18(25-28)4-3-5-20(29)27-10-8-26(2)9-11-27/h3-7,12,14H,8-11,13H2,1-2H3,(H,24,30)/t14-/m0/s1
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| InChIKey |
RIACAWMEALFJHB-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