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

General Information of Drug (ID: DR1134)
Drug Name
Nebivolol hydrochloride
Synonyms
Nebivolol; Nebivolol [USAN:INN:BAN]; Nebivololum; Nebivololum [Latin]; Nebivolol (hydrochloride); Nebivolol hydrochloride; Nebivolol hydrochloride (USAN); Nebivolol(Bystolic); R 065824 hydrochloride; SCHEMBL2284755; Tox21_113618; Tox21_113618_1; rac Nebivolol hydrochloride; (R,S,S,S)-nebivolol hydrochloride; 152520-56-4; AKOS030228370; Bystolic (TN); CAS-169293-50-9; CHEBI:132914; CHEMBL2358570; CTK8E9715; DSSTox_CID_28991; DSSTox_GSID_49065; DSSTox_RID_83256; DTXSID1049065; HY-B0203A; KS-00000ZDS; KS-1455; NCGC00183875-01; JWEXHQAEWHKGCW-BIISKSHESA-N; s1549; Nubeta; R65,824; (+)-Nebivolol; (-)-Nebivolol; 118457-14-0; 118457-15-1; 118457-16-2; 2,2'-Azanediylbis(1-(6-fluorochroman-2-yl)ethanol); 2,2'-iminobis[1-(6-fluoro-3,4-dihydro-2H-chromen-2-yl)ethanol]; 2H-1-Benzopyran-2-methanol, alpha,alpha'-(iminobis(methylene))bis(6-fluoro-3,4-dihydro-; 99200-09-6; C22H25F2NO4; CHEBI:64019; Nebicard-5; Nebilet; Nebilong; Nebipill
Indication Pulmonary hypertension [ICD11: BB01] Approved [1]
Structure
3D MOL is unavailable 2D MOL
Pharmaceutical Properties Molecular Weight 441.9 Topological Polar Surface Area 71
Heavy Atom Count 30 Rotatable Bond Count 6
Hydrogen Bond Donor Count 4 Hydrogen Bond Acceptor Count 7
Cross-matching ID
PubChem CID
11626384
ChEBI ID
CHEBI:132914
CAS Number
169293-50-9
TTD Drug ID
D0Z1UA
Formula
C22H26ClF2NO4
Canonical SMILES
C1CC2=C(C=CC(=C2)F)OC1C(CNCC(C3CCC4=C(O3)C=CC(=C4)F)O)O.Cl
InChI
1S/C22H25F2NO4.ClH/c23-15-3-7-19-13(9-15)1-5-21(28-19)17(26)11-25-12-18(27)22-6-2-14-10-16(24)4-8-20(14)29-22;/h3-4,7-10,17-18,21-22,25-27H,1-2,5-6,11-12H2;1H/t17-,18-,21-,22+;/m0./s1
InChIKey
JWEXHQAEWHKGCW-BIISKSHESA-N
The Metabolic Roadmap of This Drug
The Full List of Drug Metabolites (DM) of This Drug
DM Name DM ID PubChem ID Reaction DM Level REF
4-hydroxy Nebivolol DM004554
71433853
Oxidation - 4-hydroxylation 1 [3]
The Full List of Metabolic Reaction (MR) of This Drug
MR ID Reactant Product MR Type DME REF
MR013408 Nebivolol hydrochloride 4-hydroxy Nebivolol Oxidation - 4-hydroxylation CYP2D6 ... [3]
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]
Cytochrome P450 3A4 (CYP3A4) DME0001 Homo sapiens
CP3A4_HUMAN
1.14.14.55
[3]
Mephenytoin 4-hydroxylase (CYP2C19) DME0021 Homo sapiens
CP2CJ_HUMAN
1.14.14.1
[3]
References
1 Nebivolol Hydrochloride was approved by FDA. The 2020 official website of the U.S. Food and Drug Administration.
2 Nebivolol: a review of its clinical and pharmacological characteristics. Int J Clin Pharmacol Ther. 2006 Aug;44(8):344-57.
3 Evaluation of 24 CYP2D6 variants on the metabolism of nebivolol in vitro. Drug Metab Dispos. 2016 Nov;44(11):1828-1831.

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