Details of the Drug

General Information of Drug (ID: DMH21D9)

Drug Name
Ebastine
Synonyms
ebastine; Kestine; Ebastel; Ebastin; Evastel; Kestin; Bactil; Ebastinum [Latin]; LAS W-090; Ebastina [Spanish]; Estivan; UNII-TQD7Q784P1; RP 64305; 1-(4-tert-butylphenyl)-4-[4-(diphenylmethoxy)piperidin-1-yl]butan-1-one; TQD7Q784P1; CHEMBL305660; 4-Diphenylmethoxy-1-(3-(4-tert-butylbenzoyl)propyl)piperidine; C32H39NO2; MFCD00865661; 1-[4-(1,1-Dimethylethyl)phenyl]-4-[4-(diphenylmethoxy)-1-piperidinyl]-1-butanone; NCGC00164603-01; RP-64305; 4'-tert-Butyl-4-(4-(diphenylmethoxy)piperidino)butyrophenone
ATC Code
R06AX22: Ebastine
R06AX: Other antihistamines for systemic use
R06A: ANTIHISTAMINES FOR SYSTEMIC USE
R06: ANTIHISTAMINES FOR SYSTEMIC USE
R: RESPIRATORY SYSTEM
Structure
3D MOL 2D MOL
#Ro5 Violations (Lipinski):
0		 Molecular Weight 469.7
Logarithm of the Partition Coefficient Not Available
Rotatable Bond Count 10
Hydrogen Bond Donor Count 0
Hydrogen Bond Acceptor Count 3
Chemical Identifiers
Formula
C32H39NO2
IUPAC Name
4-(4-benzhydryloxypiperidin-1-yl)-1-(4-tert-butylphenyl)butan-1-one
Canonical SMILES
CC(C)(C)C1=CC=C(C=C1)C(=O)CCCN2CCC(CC2)OC(C3=CC=CC=C3)C4=CC=CC=C4
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
InChIKey
MJJALKDDGIKVBE-UHFFFAOYSA-N
Cross-matching ID
PubChem CID
3191
ChEBI ID
CHEMBL305660
CAS Number
90729-43-4
UNII
TQD7Q784P1
DrugBank ID
DB11742
VARIDT ID
DR01688
Drug-Molecule Activity Atlas (DMA)NEW Click to Jump to the Detailed DMA Information of This Drug
Drug ADMET Endpoint Profile (DAE)NEW Click to Jump to the Detailed DAE Information of This Drug

Molecular Interaction Atlas of This Drug


Drug Transporter (DTP)
DTP Name DTP ID UniProt ID MOA REF
P-glycoprotein 1 (ABCB1) DTUGYRD MDR1_HUMAN Substrate [1]

Drug-Metabolizing Enzyme (DME)
DME Name DME ID UniProt ID MOA REF
Cytochrome P450 3A4 (CYP3A4) DE4LYSA CP3A4_HUMAN Substrate [2]
Cytochrome P450 2J2 (CYP2J2) DERSX5P CP2J2_HUMAN Substrate [3]
Cytochrome P450 4F2 (CYP4F2) DE3GT9C CP4F2_HUMAN Substrate [4]

Drug Off-Target (DOT)
DOT Name DOT ID UniProt ID Interaction REF
Potassium voltage-gated channel subfamily A member 5 (KCNA5) OTHI2N71 KCNA5_HUMAN Gene/Protein Processing [5]
Molecular Interaction Atlas (MIA) Jump to Detail Molecular Interaction Atlas of This Drug

References

1 Human intestinal transporter database: QSAR modeling and virtual profiling of drug uptake, efflux and interactions. Pharm Res. 2013 Apr;30(4):996-1007.
2 Characterization of ebastine, hydroxyebastine, and carebastine metabolism by human liver microsomes and expressed cytochrome P450 enzymes: major roles for CYP2J2 and CYP3A. Drug Metab Dispos. 2006 Nov;34(11):1793-7.
3 Identifying a selective substrate and inhibitor pair for the evaluation of CYP2J2 activity. Drug Metab Dispos. 2012 May;40(5):943-51.
4 cDNA cloning and expression of a novel cytochrome p450 (cyp4f12) from human small intestine. Biochem Biophys Res Commun. 2001 Feb 2;280(4):1135-41.
5 Comparative effects of nonsedating histamine H1 receptor antagonists, ebastine and terfenadine, on human Kv1.5 channels. Eur J Pharmacol. 1997 May 20;326(2-3):257-63. doi: 10.1016/s0014-2999(97)85421-0.