Details of the Drug

General Information of Drug (ID: DMYTGW0)

Drug Name
Celiprolol
Synonyms
Celectol; Celiprolol [INN:BAN]; Celiprololum; Celiprololum [INN-Latin]; RHC 5320 A; RHC-5320A; ST-1396; Selectol; UL/1677; celiprolol; 3-[3-acetyl-4-[3-(tert-butylamino)-2-hydroxypropoxy]phenyl]-1,1-diethylurea; 56980-93-9; BRN 2776298; CCRIS 3400; EINECS 260-497-7; N'-(3-Acetyl-4-(3-((1,1-dimethylethyl)amino)-2-hydroxypropoxy)phenyl)-N,N-diethylurea; Urea, N'-(3-acetyl-4-(3-((1,1-dimethylethyl)amino)-2-hydroxypropoxy)phenyl)-N,N-diethyl-
Indication
Disease Entry ICD 11 Status REF
Hypertension BA00-BA04 Approved [1]
Affected Organisms
Humans and other mammals
ATC Code
C07AB08: Celiprolol
C07AB: Beta blocking agents, selective
C07A: BETA BLOCKING AGENTS
C07: BETA BLOCKING AGENTS
C: CARDIOVASCULAR SYSTEM
Structure
3D MOL 2D MOL
#Ro5 Violations (Lipinski): 0 Molecular Weight (mw) 379.5
Logarithm of the Partition Coefficient (xlogp) 1.9
Rotatable Bond Count (rotbonds) 10
Hydrogen Bond Donor Count (hbonddonor) 3
Hydrogen Bond Acceptor Count (hbondacc) 5
ADMET Property
BDDCS Class
Biopharmaceutics Drug Disposition Classification System (BDDCS) Class 3: high solubility and low permeability [2]
Elimination
20% 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 5 hours [3]
Metabolism
The drug is metabolized via the liver []
MRTD
The Maximum Recommended Therapeutic Dose (MRTD) of drug that ensured maximising efficacy and moderate side effect is 22.5859 micromolar/kg/day [4]
Vd
The volume of distribution (Vd) of drug is 4.5 L/kg []
Water Solubility
The ability of drug to dissolve in water is measured as 151 mg/mL [2]
Chemical Identifiers
Formula
C20H33N3O4
IUPAC Name
3-[3-acetyl-4-[3-(tert-butylamino)-2-hydroxypropoxy]phenyl]-1,1-diethylurea
Canonical SMILES
CCN(CC)C(=O)NC1=CC(=C(C=C1)OCC(CNC(C)(C)C)O)C(=O)C
InChI
InChI=1S/C20H33N3O4/c1-7-23(8-2)19(26)22-15-9-10-18(17(11-15)14(3)24)27-13-16(25)12-21-20(4,5)6/h9-11,16,21,25H,7-8,12-13H2,1-6H3,(H,22,26)
InChIKey
JOATXPAWOHTVSZ-UHFFFAOYSA-N
Cross-matching ID
PubChem CID
2663
ChEBI ID
CHEMBL94461
CAS Number
56980-93-9
UNII
DRB57K47QC
DrugBank ID
DB04846
INTEDE ID
DR0287
Drug-Molecule Activity Atlas (DMA)NEW Click to Jump to the Detailed DMA Information of This Drug
Drug Pharmacogenomic Perturbation (DPP)NEW Click to Jump to the Detailed DPP 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-Metabolizing Enzyme (DME)
DME Name DME ID UniProt ID MOA REF
Cytochrome P450 2D6 (CYP2D6)
Main DME 		DECB0K3 CP2D6_HUMAN Substrate [5]
Molecular Interaction Atlas (MIA) Jump to Detail Molecular Interaction Atlas of This Drug

References

1 Drugs@FDA. U.S. Food and Drug Administration. U.S. Department of Health & Human Services. 2015
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 Application of substrate depletion assay to evaluation of CYP isoforms responsible for stereoselective metabolism of carvedilol. Drug Metab Pharmacokinet. 2016 Dec;31(6):425-432.