General Information of the Compound
Compound ID
CP0482021
Compound Name
N-[1-(4-methoxyphenyl)-2-(4-methylanilino)-2-oxoethyl]-N-methyl-6-oxo-1H-pyridine-3-carboxamide
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Structure
Formula
C23H23N3O4
Molecular Weight
405.454
Canonical SMILES
COc1ccc(cc1)C(N(C)C(=O)c1ccc(=O)[nH]c1)C(=O)Nc1ccc(C)cc1
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InChI
InChI=1S/C23H23N3O4/c1-15-4-9-18(10-5-15)25-22(28)21(16-6-11-19(30-3)12-7-16)26(2)23(29)17-8-13-20(27)24-14-17/h4-14,21H,1-3H3,(H,24,27)(H,25,28)
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InChIKey
GGXUSQNOFQYKLY-UHFFFAOYSA-N
Physicochemical Property
logP
3.14392
Rotatable Bonds
6
Heavy Atom Count
30
Polar Areas
91.5
Hydrogen Bond Donor Count
2
Hydrogen Bond Acceptor Count
4
Complexity
30

"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: 145965097
ChEMBL ID
CHEMBL4212994
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: PT02663, Nuclear receptor ROR-gamma
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000001 Jurkat Homo sapiens (Human)  1
1
IC50 > 30000 nM
   TI
   LI
   LO
   TS
Biochemical Assays
1 IC50 = 6600 nM