Details of the Drug

General Information of Drug (ID: DM1FBZ7)

Drug Name
Olodaterol/tiotropium bromide
Synonyms
136310-93-5; UNII-XX112XZP0J; XX112XZP0J; (1R,2R,4S,5S,7s)-7-(2-Hydroxy-2,2-di(thiophen-2-yl)acetoxy)-9,9-dimethyl-3-oxa-9-azatricyclo[3.3.1.02,4]nonan-9-ium bromide; AK-72842; (1R,2R,4S,5S,7S)-7-(2-Hydroxy-2,2-di(thiophen-2-yl)acetoxy)-9,9-dimethyl-3-oxa-9-azatricyclo[3.3.1.0
Indication
Disease Entry ICD 11 Status REF
Chronic obstructive pulmonary disease CA22 Phase 3 [1]
Drug Type
Small molecular drug
Structure
3D MOL 2D MOL
#Ro5 Violations (Lipinski):
0		 Molecular Weight 472.4
Topological Polar Surface Area Not Available
Rotatable Bond Count 5
Hydrogen Bond Donor Count 1
Hydrogen Bond Acceptor Count 7
ADMET Property
BDDCS Class
Biopharmaceutics Drug Disposition Classification System (BDDCS) Class 3: high solubility and low permeability [2]
Clearance
The drug present in the plasma can be removed from the body at the rate of 12.6 mL/min/kg [3]
Elimination
74% of drug is excreted from urine in the unchanged form [2]
MRTD
The Maximum Recommended Therapeutic Dose (MRTD) of drug that ensured maximising efficacy and moderate side effect is 0.00052 micromolar/kg/day [4]
Unbound Fraction
The unbound fraction of drug in plasma is 0.28% [3]
Vd
Fluid volume that would be required to contain the amount of drug present in the body at the same concentration as in the plasma 32 L/kg [3]
Chemical Identifiers
Formula
C19H22BrNO4S2
IUPAC Name
[(1R,2R,4S,5S)-9,9-dimethyl-3-oxa-9-azoniatricyclo[3.3.1.02,4]nonan-7-yl] 2-hydroxy-2,2-dithiophen-2-ylacetate;bromide
Canonical SMILES
C[N+]1([C@@H]2CC(C[C@H]1[C@H]3[C@@H]2O3)OC(=O)C(C4=CC=CS4)(C5=CC=CS5)O)C.[Br-]
InChI
InChI=1S/C19H22NO4S2.BrH/c1-20(2)12-9-11(10-13(20)17-16(12)24-17)23-18(21)19(22,14-5-3-7-25-14)15-6-4-8-26-15;/h3-8,11-13,16-17,22H,9-10H2,1-2H3;1H/q+1;/p-1/t11?,12-,13+,16-,17+;
InChIKey
DQHNAVOVODVIMG-RGECMCKFSA-M
Cross-matching ID
PubChem CID
5487426
ChEBI ID
CHEBI:90959
CAS Number
136310-93-5
TTD ID
D0Z7AB
INTEDE ID
DR1600

Molecular Interaction Atlas of This Drug


Drug-Metabolizing Enzyme (DME)
DME Name DME ID UniProt ID MOA REF
Cytochrome P450 3A4 (CYP3A4) DE4LYSA CP3A4_HUMAN Substrate [5]
Cytochrome P450 2D6 (CYP2D6) DECB0K3 CP2D6_HUMAN Substrate [6]
Molecular Interaction Atlas (MIA) Jump to Detail Molecular Interaction Atlas of This Drug

References

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2 BDDCS applied to over 900 drugs
3 Trend Analysis of a Database of Intravenous Pharmacokinetic Parameters in Humans for 1352 Drug Compounds
4 Estimating the safe starting dose in phase I clinical trials and no observed effect level based on QSAR modeling of the human maximum recommended daily dose
5 Tiotropium bromide. A review of its use as maintenance therapy in patients with COPD. Treat Respir Med. 2004;3(4):247-68.
6 Tiotropium rromide/olodaterol (Stiolto Respimat): once-daily combination therapy for the maintenance of COPD. P T. 2016 Feb;41(2):97-102.
7 Expression levels and activation of a PXR variant are directly related to drug resistance in osteosarcoma cell lines. Cancer. 2007 Mar 1;109(5):957-65.
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