General Information of the Compound
Compound ID
CP0180479
Compound Name
6-acetyl-2-methoxy-N-[1-[(2-methoxyphenyl)methyl]-2,3-dihydroindol-5-yl]-7,8-dihydro-5H-1,6-naphthyridine-5-carboxamide
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Structure
Formula
C28H30N4O4
Molecular Weight
486.572
Canonical SMILES
COc1ccc2C(N(CCc2n1)C(C)=O)C(=O)Nc1ccc2N(Cc3ccccc3OC)CCc2c1
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InChI
InChI=1S/C28H30N4O4/c1-18(33)32-15-13-23-22(9-11-26(30-23)36-3)27(32)28(34)29-21-8-10-24-19(16-21)12-14-31(24)17-20-6-4-5-7-25(20)35-2/h4-11,16,27H,12-15,17H2,1-3H3,(H,29,34)
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InChIKey
LHAWTHGNVBVCQS-UHFFFAOYSA-N
Physicochemical Property
logP
3.7459
Rotatable Bonds
6
Heavy Atom Count
36
Polar Areas
84
Hydrogen Bond Donor Count
1
Hydrogen Bond Acceptor Count
6
Complexity
36

"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: 155510591
ChEMBL ID
CHEMBL4543504
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 = 270 nM
   TI
   LI
   LO
   TS
Biochemical Assays
1 EC50 = 9.5 nM
2 IC50 = 14 nM