Details of the Drug

General Information of Drug (ID: DM4E8O9)

Drug Name
Umeclidinium
Synonyms 573719
Indication
Disease Entry ICD 11 Status REF
Chronic obstructive pulmonary disease CA22 Approved [1], [2]
Drug Type
Small molecular drug
Structure
3D MOL 2D MOL
#Ro5 Violations (Lipinski): 0 Molecular Weight (mw) 428.6
Topological Polar Surface Area (xlogp) 4.7
Rotatable Bond Count (rotbonds) 8
Hydrogen Bond Donor Count (hbonddonor) 1
Hydrogen Bond Acceptor Count (hbondacc) 2
ADMET Property
Half-life
The concentration or amount of drug in body reduced by one-half in 11 hours [3]
Metabolism
The drug is metabolized via the cytochrome P450 enzym 2D6 (CYP2D6) [4]
Vd
The volume of distribution (Vd) of drug is 86 L [5]
Chemical Identifiers
Formula
C29H34NO2+
IUPAC Name
diphenyl-[1-(2-phenylmethoxyethyl)-1-azoniabicyclo[2.2.2]octan-4-yl]methanol
Canonical SMILES
C1C[N+]2(CCC1(CC2)C(C3=CC=CC=C3)(C4=CC=CC=C4)O)CCOCC5=CC=CC=C5
InChI
InChI=1S/C29H34NO2/c31-29(26-12-6-2-7-13-26,27-14-8-3-9-15-27)28-16-19-30(20-17-28,21-18-28)22-23-32-24-25-10-4-1-5-11-25/h1-15,31H,16-24H2/q+1
InChIKey
FVTWTVQXNAJTQP-UHFFFAOYSA-N
Cross-matching ID
PubChem CID
11519070
ChEBI ID
CHEBI:79041
CAS Number
869185-19-3
DrugBank ID
DB09076
TTD ID
D00SLY
VARIDT ID
DR00012
ACDINA ID
D01512

Molecular Interaction Atlas of This Drug


Drug Therapeutic Target (DTT)
DTT Name DTT ID UniProt ID MOA REF
Muscarinic acetylcholine receptor M5 (CHRM5) TTH18TF ACM5_HUMAN Modulator [1]
Molecular Interaction Atlas (MIA) Jump to Detail Molecular Interaction Atlas of This Drug

Drug-Drug Interaction (DDI) Information of This Drug

Coadministration of a Drug Treating the Same Disease as Umeclidinium
DDI Drug Name DDI Drug ID Severity Mechanism Disease REF
Revefenacin DMMP5SI Moderate Additive anticholinergic effects by the combination of Umeclidinium and Revefenacin. Chronic obstructive pulmonary disease [CA22] [16]
Coadministration of a Drug Treating the Disease Different from Umeclidinium (Comorbidity)
DDI Drug Name DDI Drug ID Severity Mechanism Comorbidity REF
Phenyltoloxamine DMKAEQW Moderate Additive anticholinergic effects by the combination of Umeclidinium and Phenyltoloxamine. Allergic/hypersensitivity disorder [4A80-4A8Z] [17]
Belladonna DM2RBWK Moderate Additive anticholinergic effects by the combination of Umeclidinium and Belladonna. Infectious gastroenteritis/colitis [1A40] [16]
Methylscopolamine DM5VWOB Moderate Additive anticholinergic effects by the combination of Umeclidinium and Methylscopolamine. Peptic ulcer [DA61] [16]
Acrivastine DMTIGA0 Moderate Additive anticholinergic effects by the combination of Umeclidinium and Acrivastine. Vasomotor/allergic rhinitis [CA08] [16]

Drug Inactive Ingredient(s) (DIG) and Formulation(s) of This Drug

DIG
DIG Name DIG ID PubChem CID Functional Classification
Lactose monohydrate E00393 104938 Binding agent; Diluent; Dry powder inhaler carrier; Lyophilization aid
Magnesium stearate E00208 11177 lubricant
Pharmaceutical Formulation
Formulation Name Drug Dosage Dosage Form Route
Umeclidinium eq 62.5mcg base/inh powder eq 62.5mcg base/inh Powder Inhalation
Jump to Detail Pharmaceutical Formulation Page of This Drug

References

1 URL: http://www.guidetopharmacology.org Nucleic Acids Res. 2015 Oct 12. pii: gkv1037. The IUPHAR/BPS Guide to PHARMACOLOGY in 2016: towards curated quantitative interactions between 1300 protein targets and 6000 ligands. (Ligand id: 7354).
2 Clinical pipeline report, company report or official report of GlaxoSmithKline.
3 Trend Analysis of a Database of Intravenous Pharmacokinetic Parameters in Humans for 1352 Drug Compounds
4 FDA approval: ado-trastuzumab emtansine for the treatment of patients with HER2-positive metastatic breast cancer. Clin Cancer Res. 2014 Sep 1;20(17):4436-41.
5 An FDA phase I clinical trial of quinacrine sterilization (QS). Int J Gynaecol Obstet. 2003 Oct;83 Suppl 2:S45-9.
6 Muscarinic cholinergic and histamine H1 receptor binding of phenothiazine drug metabolites. Life Sci. 1988;43(5):405-12.
7 Design, synthesis, and neurochemical evaluation of 5-(3-alkyl-1,2,4- oxadiazol-5-yl)-1,4,5,6-tetrahydropyrimidines as M1 muscarinic receptor agonists. J Med Chem. 1993 Apr 2;36(7):842-7.
8 Retinoic acid prevents virus-induced airway hyperreactivity and M2 receptor dysfunction via anti-inflammatory and antiviral effects. Am J Physiol Lung Cell Mol Physiol. 2009 Aug;297(2):L340-6.
9 Medicinal plants in therapy. Bull World Health Organ. 1985;63(6):965-81.
10 Additive protective effects of donepezil and nicotine against salsolinol-induced cytotoxicity in SH-SY5Y cells. Neurotox Res. 2009 Oct;16(3):194-204.
11 Affinity profiles of various muscarinic antagonists for cloned human muscarinic acetylcholine receptor (mAChR) subtypes and mAChRs in rat heart and submandibular gland. Life Sci. 1999;64(25):2351-8.
12 Natural products as sources of new drugs over the last 25 years. J Nat Prod. 2007 Mar;70(3):461-77.
13 Comparison of pharmacological effects of L- and DL-n-butyl-scopolamine in rat uterus. Yao Xue Xue Bao. 1994;29(1):24-7.
14 Drugs, their targets and the nature and number of drug targets. Nat Rev Drug Discov. 2006 Oct;5(10):821-34.
15 URL: http://www.guidetopharmacology.org Nucleic Acids Res. 2015 Oct 12. pii: gkv1037. The IUPHAR/BPS Guide to PHARMACOLOGY in 2016: towards curated quantitative interactions between 1300 protein targets and 6000 ligands. (Target id: 467).
16 Cole JM, Sheehan AH, Jordan JK "Concomitant use of ipratropium and tiotropium in chronic obstructive plmonary disease." Ann Pharmacother 46 (2012): 1717-21. [PMID: 23170031]
17 Product Information. Anoro Ellipta (umeclidinium-vilanterol). GlaxoSmithKline, Research Triangle Park, NC.