General Information of the Compound
Compound ID
CP0253241
Compound Name
6-acetyl-N-[4-[(2-chlorophenyl)methoxy]phenyl]-2-methoxy-7,8-dihydro-5H-1,6-naphthyridine-5-carboxamide
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Structure
Formula
C25H24ClN3O4
Molecular Weight
465.937
Canonical SMILES
COc1ccc2C(N(CCc2n1)C(C)=O)C(=O)Nc1ccc(OCc2ccccc2Cl)cc1
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InChI
InChI=1S/C25H24ClN3O4/c1-16(30)29-14-13-22-20(11-12-23(28-22)32-2)24(29)25(31)27-18-7-9-19(10-8-18)33-15-17-5-3-4-6-21(17)26/h3-12,24H,13-15H2,1-2H3,(H,27,31)
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InChIKey
SBLXUTDYBJYLLL-UHFFFAOYSA-N
Physicochemical Property
logP
4.407
Rotatable Bonds
6
Heavy Atom Count
33
Polar Areas
80.76
Hydrogen Bond Donor Count
1
Hydrogen Bond Acceptor Count
5
Complexity
33

"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: 155523977
ChEMBL ID
CHEMBL4454637
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 = 290 nM