General Information of the Compound
Compound ID
CP0254282
Compound Name
N-[2-[3-(3-fluoro-4-hydroxyphenyl)-4,5-dihydro-1,2-oxazol-5-yl]ethyl]-2,2-dimethylpropanamide
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Structure
Formula
C16H21FN2O3
Molecular Weight
308.353
Canonical SMILES
CC(C)(C)C(=O)NCCC1CC(=NO1)c1ccc(O)c(F)c1
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InChI
InChI=1S/C16H21FN2O3/c1-16(2,3)15(21)18-7-6-11-9-13(19-22-11)10-4-5-14(20)12(17)8-10/h4-5,8,11,20H,6-7,9H2,1-3H3,(H,18,21)
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InChIKey
LXIKXZQMCLIABU-UHFFFAOYSA-N
Physicochemical Property
logP
2.5767
Rotatable Bonds
4
Heavy Atom Count
22
Polar Areas
70.92
Hydrogen Bond Donor Count
2
Hydrogen Bond Acceptor Count
4
Complexity
22

"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).

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PubChem ID
CID: 135966062
ChEMBL ID
CHEMBL549864
Map of Molecular Bioactivity Related to the Compound
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
Table of Molecular Bioactivities Related to the Compound
Protein ID: PT01234, Macrophage migration inhibitory factor
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000040 THP-1 Homo sapiens (Human)  1
1
IC50 = 28000 nM
   TI
   LI
   LO
   TS
Biochemical Assays
1 IC50 = 15000 nM
2 IC50 = 22000 nM