General Information of the Compound
Compound ID
CP0248636
Compound Name
6-acetyl-2-methoxy-N-(4-phenylmethoxyphenyl)-7,8-dihydro-5H-1,6-naphthyridine-5-carboxamide
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Structure
Formula
C25H25N3O4
Molecular Weight
431.492
Canonical SMILES
COc1ccc2C(N(CCc2n1)C(C)=O)C(=O)Nc1ccc(OCc2ccccc2)cc1
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InChI
InChI=1S/C25H25N3O4/c1-17(29)28-15-14-22-21(12-13-23(27-22)31-2)24(28)25(30)26-19-8-10-20(11-9-19)32-16-18-6-4-3-5-7-18/h3-13,24H,14-16H2,1-2H3,(H,26,30)
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InChIKey
CSFJVZLRNLQEMH-UHFFFAOYSA-N
Physicochemical Property
logP
3.7536
Rotatable Bonds
6
Heavy Atom Count
32
Polar Areas
80.76
Hydrogen Bond Donor Count
1
Hydrogen Bond Acceptor Count
5
Complexity
32

"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: 155546712
ChEMBL ID
CHEMBL4533919
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
EC50 > 30000 nM
   TI
   LI
   LO
   TS
Biochemical Assays
1 EC50 > 10000 nM
2 IC50 = 1200 nM