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

Indication

Disease Entry	ICD 11	Status	REF
Irritable bowel syndrome	DD91.0	Phase 4	[1]

Structure

3D MOL

2D MOL

#Ro5 Violations (Lipinski):
0

Molecular Weight

469.7

Topological Polar Surface Area

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: CHEBI:31528
CAS Number: 90729-43-4
DrugBank ID: DB11742
VARIDT ID: DR01688

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	[2]

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Molecular Interaction Atlas (MIA)

MIA Detail

Jump to Detail Molecular Interaction Atlas of This Drug

References

1	ClinicalTrials.gov (NCT01908465) Peripheral Histamine 1 Receptor Blockade in IBS: Multicenter Trial
2	Human intestinal transporter database: QSAR modeling and virtual profiling of drug uptake, efflux and interactions. Pharm Res. 2013 Apr;30(4):996-1007.
3	MDR1 (ABCB1) G1199A (Ser400Asn) polymorphism alters transepithelial permeability and sensitivity to anticancer agents. Cancer Chemother Pharmacol. 2009 Jun;64(1):183-8.
4	Mammalian drug efflux transporters of the ATP binding cassette (ABC) family in multidrug resistance: A review of the past decade. Cancer Lett. 2016 Jan 1;370(1):153-64.
5	Folate transporter expression decreases in the human placenta throughout pregnancy and in pre-eclampsia. Pregnancy Hypertens. 2012 Apr;2(2):123-31.
6	Comparative studies on in vitro methods for evaluating in vivo function of MDR1 P-glycoprotein. Pharm Res. 2001 Dec;18(12):1660-8.
7	Antiestrogens and steroid hormones: substrates of the human P-glycoprotein. Biochem Pharmacol. 1994 Jul 19;48(2):287-92.
8	Association of genetic polymorphisms in the influx transporter SLCO1B3 and the efflux transporter ABCB1 with imatinib pharmacokinetics in patients with chronic myeloid leukemia. Ther Drug Monit. 2011 Apr;33(2):244-50.