INDACATEROL

Search structure
Synonyms:
Status: Approved (2011)
Entry Type: Small molecule
Molecule Category: Parent
ATC: R03AC18
UNII: 8OR09251MQ

Structure
InChI Key QZZUEBNBZAPZLX-QFIPXVFZSA-N
Smile CCc1cc2c(cc1CC)CC(NC[C@H](O)c1ccc(O)c3[nH]c(=O)ccc13)C2
InChI
InChI=1S/C24H28N2O3/c1-3-14-9-16-11-18(12-17(16)10-15(14)4-2)25-13-22(28)19-5-7-21(27)24-20(19)6-8-23(29)26-24/h5-10,18,22,25,27-28H,3-4,11-13H2,1-2H3,(H,26,29)/t22-/m0/s1

Physicochemical Descriptors

Property Name Value
Molecular Formula C24H28N2O3
Molecular Weight 392.5
AlogP 3.15
Hydrogen Bond Acceptor 4.0
Hydrogen Bond Donor 4.0
Number of Rotational Bond 6.0
Polar Surface Area 85.35
Molecular species BASE
Aromatic Rings 3.0
Heavy Atoms 29.0

Pharmacology

Primary Target
β2-adrenoceptor
Targets EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Enzyme Cytochrome P450 Cytochrome P450 family 1 Cytochrome P450 family 1B Cytochrome P450 1B1
- 59200 - - -
Enzyme Hydrolase
- - - - 0.834
Enzyme Transferase
- - - - 3.93
Enzyme
- 59200 - - 0.834
Epigenetic regulator Eraser Histone deacetylase HDAC class IIb
- - - - 0.43-15.57
Ion channel Ligand-gated ion channel 5HT3 receptor
- - - -
Membrane receptor Family A G protein-coupled receptor Peptide receptor (family A GPCR) Short peptide receptor (family A GPCR) Opioid receptor
- - - - 1.1
Membrane receptor Family A G protein-coupled receptor Small molecule receptor (family A GPCR) Monoamine receptor Acetylcholine receptor
- - - - 17.91
Membrane receptor Family A G protein-coupled receptor Small molecule receptor (family A GPCR) Monoamine receptor Adrenergic receptor
0.79-83.28 7.9-7.9 - 20.6-105.96 29.98
Membrane receptor Family A G protein-coupled receptor Small molecule receptor (family A GPCR) Monoamine receptor Dopamine receptor
- - - 1048-1339.37 11.94
Membrane receptor Family A G protein-coupled receptor Small molecule receptor (family A GPCR) Monoamine receptor Histamine receptor
- - - -
Membrane receptor Family A G protein-coupled receptor Small molecule receptor (family A GPCR) Monoamine receptor Serotonin receptor
- - - 1800.32
Membrane receptor
0.79-83.28 7.9-7.9 - 20.6-105.96
Transporter Electrochemical transporter SLC superfamily of solute carriers SLC06 neurotransmitter transporter family
- - - 568.66 52.87
Unclassified protein
- 19010 - - -

Indications

Mesh Heading Maximum Phase Mesh ID Reference
Pulmonary Disease, Chronic Obstructive 3 D029424 ClinicalTrials
Heart Failure 3 D006333 ClinicalTrials
Asthma 3 D001249 ClinicalTrials
Lung Diseases 2 D008171 ClinicalTrials

Related Entries

Scaffolds

Salt

Cross References

Resources Reference
CAS NUMBER 312753-06-3
ChEBI 68575
ChEMBL CHEMBL1095777
DrugBank DB05039
DrugCentral 4183
EPA CompTox DTXSID90185198
FDA SRS 8OR09251MQ
Human Metabolome Database HMDB15608
Guide to Pharmacology 7455
PharmGKB PA165958348
PubChem 6918554
SureChEMBL SCHEMBL48098
ZINC ZINC000035801098
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