General Information of the Compound
Compound ID
CP0339410
Compound Name
N-[6-(2-methoxyethylamino)pyridin-3-yl]-2-phenyl-5-(trifluoromethyl)-1,3-oxazole-4-carboxamide
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Structure
Formula
C19H17F3N4O3
Molecular Weight
406.364
Canonical SMILES
COCCNc1ccc(NC(=O)c2nc(oc2C(F)(F)F)-c2ccccc2)cn1
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InChI
InChI=1S/C19H17F3N4O3/c1-28-10-9-23-14-8-7-13(11-24-14)25-17(27)15-16(19(20,21)22)29-18(26-15)12-5-3-2-4-6-12/h2-8,11H,9-10H2,1H3,(H,23,24)(H,25,27)
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InChIKey
ATVVWCUBVDUYSI-UHFFFAOYSA-N
Physicochemical Property
logP
4.066
Rotatable Bonds
7
Heavy Atom Count
29
Polar Areas
89.28
Hydrogen Bond Donor Count
2
Hydrogen Bond Acceptor Count
6
Complexity
29

"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: 57403714
ChEMBL ID
CHEMBL1922687
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: PT02536, Diacylglycerol O-acyltransferase 1
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000026 CHO-K1 Cricetulus griseus (Chinese hamster)  1
1
EC50 = 11060 nM
   TI
   LI
   LO
   TS
Biochemical Assays
1 IC50 = 407 nM