Details of the Drug Metabolized by Drug-Metabolizing Enzyme (DME)

General Information of Drug (ID: DR0287)
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 Essential hypertension [ICD11: BA00] Phase 4 [1]
Structure
3D MOL 2D MOL
Pharmaceutical Properties Molecular Weight 379.5 Topological Polar Surface Area 90.9
Heavy Atom Count 27 Rotatable Bond Count 10
Hydrogen Bond Donor Count 3 Hydrogen Bond Acceptor Count 5
Cross-matching ID
PubChem CID
2663
ChEBI ID
CHEBI:94461
CAS Number
56980-93-9
Formula
C20H33N3O4
Canonical SMILES
CCN(CC)C(=O)NC1=CC(=C(C=C1)OCC(CNC(C)(C)C)O)C(=O)C
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
Drug-Metabolizing Enzyme(s) (DME) Metabolizing This Drug
DME Name DME Info Species Uniprot ID EC Number REF
Cytochrome P450 2D6 (CYP2D6) DME0009 Homo sapiens
CP2D6_HUMAN
1.14.14.1
[2]
References
1 ClinicalTrials.gov (NCT00190411) Celiprolol in Patients With Ehlers-Danlos Syndrome, Vascular Type.
2 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.

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