Details of the Drug

General Information of Drug (ID: DM76VHG)

Drug Name
Regadenoson
Synonyms Lexiscan (TN)
Indication
Disease Entry ICD 11 Status REF
Radionuclide imaging N.A. Approved [1]
Drug Type
Small molecular drug
Structure
3D MOL 2D MOL
#Ro5 Violations (Lipinski): 0 Molecular Weight (mw) 390.35
Logarithm of the Partition Coefficient (xlogp) -1.5
Rotatable Bond Count (rotbonds) 4
Hydrogen Bond Donor Count (hbonddonor) 5
Hydrogen Bond Acceptor Count (hbondacc) 10
ADMET Property
BDDCS Class
Biopharmaceutics Drug Disposition Classification System (BDDCS) Class 3: high solubility and low permeability [2]
Clearance
The renal clearance of drug is 450 mL/min []
Elimination
65% of drug is excreted from urine in the unchanged form [2]
Half-life
The concentration or amount of drug in body reduced by one-half in 2 hours [3]
MRTD
The Maximum Recommended Therapeutic Dose (MRTD) of drug that ensured maximising efficacy and moderate side effect is 7.48374 micromolar/kg/day [4]
Unbound Fraction
The unbound fraction of drug in plasma is 0.7% [3]
Vd
The volume of distribution (Vd) of drug is 78.7 L []
Water Solubility
The ability of drug to dissolve in water is measured as 0.05 mg/mL [2]
Chemical Identifiers
Formula
C15H18N8O5
IUPAC Name
1-[6-amino-9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]purin-2-yl]-N-methylpyrazole-4-carboxamide
Canonical SMILES
CNC(=O)C1=CN(N=C1)C2=NC(=C3C(=N2)N(C=N3)[C@H]4[C@@H]([C@@H]([C@H](O4)CO)O)O)N
InChI
InChI=1S/C15H18N8O5/c1-17-13(27)6-2-19-23(3-6)15-20-11(16)8-12(21-15)22(5-18-8)14-10(26)9(25)7(4-24)28-14/h2-3,5,7,9-10,14,24-26H,4H2,1H3,(H,17,27)(H2,16,20,21)/t7-,9-,10-,14-/m1/s1
InChIKey
LZPZPHGJDAGEJZ-AKAIJSEGSA-N
Cross-matching ID
PubChem CID
219024
ChEBI ID
CHEBI:135613
CAS Number
313348-27-5
DrugBank ID
DB06213
TTD ID
D0XE1C
ACDINA ID
D01378
Combinatorial Drugs (CBD) Click to Jump to the Detailed CBD Information of This Drug

Molecular Interaction Atlas of This Drug


Drug Therapeutic Target (DTT)
DTT Name DTT ID UniProt ID MOA REF
Adenosine A2a receptor (ADORA2A) TTM2AOE AA2AR_HUMAN Modulator [5]
Molecular Interaction Atlas (MIA) Jump to Detail Molecular Interaction Atlas of This Drug

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

DIG
DIG Name DIG ID PubChem CID Functional Classification
Edetate disodium E00186 8759 Complexing agent
Propylene glycol E00040 1030 Antimicrobial preservative; Humectant; Plasticizing agent; Solvent
Sodium phosphate dibasic dihydrate E00498 6451167 Buffering agent; Complexing agent
Sodium phosphate monobasic monohydrate E00428 516949 Buffering agent; Complexing agent
Water E00035 962 Solvent
Pharmaceutical Formulation
Formulation Name Drug Dosage Dosage Form Route
Regadenoson 0.4mg/5ml solution 0.4mg/5ml Solution Intravenous
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: 5596).
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 Drugs@FDA. U.S. Food and Drug Administration. U.S. Department of Health & Human Services. 2015