EBASTINE

Search structure
Synonyms:
Status: Approved
Entry Type: Small molecule
Molecule Category: Parent
ATC: R06AX22
UNII: TQD7Q784P1

Structure
InChI Key MJJALKDDGIKVBE-UHFFFAOYSA-N
Smile CC(C)(C)c1ccc(C(=O)CCCN2CCC(OC(c3ccccc3)c3ccccc3)CC2)cc1
InChI
InChI=1S/C32H39NO2/c1-32(2,3)28-18-16-25(17-19-28)30(34)15-10-22-33-23-20-29(21-24-33)35-31(26-11-6-4-7-12-26)27-13-8-5-9-14-27/h4-9,11-14,16-19,29,31H,10,15,20-24H2,1-3H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C32H39NO2
Molecular Weight 469.67
AlogP 7.22
Hydrogen Bond Acceptor 3.0
Hydrogen Bond Donor 0.0
Number of Rotational Bond 9.0
Polar Surface Area 29.54
Molecular species NEUTRAL
Aromatic Rings 3.0
Heavy Atoms 35.0

Pharmacology

Action Mechanism of Action Reference
INVERSE AGONIST Histamine H1 receptor inverse agonist
Targets EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Enzyme Hydrolase
- 7479.9 - - -
Enzyme Kinase Protein Kinase CAMK protein kinase group CAMK protein kinase CAMK1 family CAMK protein kinase AMPK subfamily
- - - 26 -
Enzyme Kinase Protein Kinase TK protein kinase group Tyrosine protein kinase EGFR family
- 1057.5 - - -
Enzyme Kinase Protein Kinase TK protein kinase group Tyrosine protein kinase Src family
- 810.1 - - -
Enzyme Transferase
- - - - 8.375
Epigenetic regulator Eraser Histone deacetylase HDAC class IIb
- - - - -4.58-25.3
Ion channel Voltage-gated ion channel Potassium channels Voltage-gated potassium channel
- 104.8-3019.95 - 85.8 -
Membrane receptor Family A G protein-coupled receptor Peptide receptor (family A GPCR) Short peptide receptor (family A GPCR) Neurokinin receptor
- 1932.9 - 644.3 -
Membrane receptor Family A G protein-coupled receptor Small molecule receptor (family A GPCR) Monoamine receptor Acetylcholine receptor
- 420.3-1100 - 101.2 -
Membrane receptor Family A G protein-coupled receptor Small molecule receptor (family A GPCR) Monoamine receptor Adrenergic receptor
- 1771.2 - 1054.6 -
Membrane receptor Family A G protein-coupled receptor Small molecule receptor (family A GPCR) Monoamine receptor Dopamine receptor
- 61-1149.1 - 383 -
Membrane receptor Family A G protein-coupled receptor Small molecule receptor (family A GPCR) Monoamine receptor Histamine receptor
- 28.3 - 2867.1 -
Membrane receptor Family A G protein-coupled receptor Small molecule receptor (family A GPCR) Monoamine receptor Serotonin receptor
- 2197.4 - 1020.2 -
Membrane receptor Family A G protein-coupled receptor Small molecule receptor (family A GPCR) Nucleotide-like receptor (family A GPCR) Adenosine receptor
- 3195.3 - 1806.1 -
Transporter Electrochemical transporter SLC superfamily of solute carriers SLC06 neurotransmitter transporter family
- 1228.7 - 456.4 -
Transporter Electrochemical transporter
- 1228.7 - 456.4 88.3
Transporter Primary active transporter ATP-binding cassette ABCB subfamily
- 1500 - - 99

Indications

Mesh Heading Maximum Phase Mesh ID Reference
Irritable Bowel Syndrome 3 D043183 ClinicalTrials

Related Entries

Scaffolds

Cross References

Resources Reference
CAS NUMBER 90729-43-4
ChEBI 31528
ChEMBL CHEMBL305660
DrugBank DB11742
DrugCentral 977
EPA CompTox DTXSID6046472
FDA SRS TQD7Q784P1
Human Metabolome Database HMDB0060159
PubChem 3191
SureChEMBL SCHEMBL18467
ZINC ZINC000003781952
CONTENTS