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

General Information of Drug (ID: DR0138)
Drug Name
Arotinolol
Synonyms
Arotinolol; Arotinolol (INN); Arotinolol [INN]; Arotinololum; Arotinololum [Latin]; (+-)-5-(2-((3-(tert-Butylamino)-2-hydroxypropyl)thio)-4-thiazolyl)-2-thiophenecarboxamide; 2-(3-tert-Butylamino-2-hydroxypropylthio)-4-(5-carbamoyl-2-thienyl)thiazole; 5-(2-((3-(tert-Butylamino)-2-hydroxypropyl)thio)thiazol-4-yl)thiophene-2-carboxamide; 5-[2-[3-(tert-butylamino)-2-hydroxypropyl]sulfanyl-1,3-thiazol-4-yl]thiophene-2-carboxamide; 68377-92-4; AK129719; C15H21N3O2S3; S-596
Indication Essential tremor [ICD11: 8A04] Phase 4 [1]
Structure
3D MOL 2D MOL
Pharmaceutical Properties Molecular Weight 371.5 Topological Polar Surface Area 170
Heavy Atom Count 23 Rotatable Bond Count 8
Hydrogen Bond Donor Count 3 Hydrogen Bond Acceptor Count 7
Cross-matching ID
PubChem CID
2239
ChEBI ID
CHEBI:135569
CAS Number
68377-92-4
Formula
C15H21N3O2S3
Canonical SMILES
CC(C)(C)NCC(CSC1=NC(=CS1)C2=CC=C(S2)C(=O)N)O
InChI
1S/C15H21N3O2S3/c1-15(2,3)17-6-9(19)7-21-14-18-10(8-22-14)11-4-5-12(23-11)13(16)20/h4-5,8-9,17,19H,6-7H2,1-3H3,(H2,16,20)
InChIKey
BHIAIPWSVYSKJS-UHFFFAOYSA-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
AC-623 DM005620
122831
Unclear 1 [3]
The Full List of Metabolic Reaction (MR) of This Drug
MR ID Reactant Product MR Type DME REF
MR005993 Arotinolol AC-623 Unclear 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]
References
1 ClinicalTrials.gov (NCT02612298) Efficacy and Safety of Arotinolol Hydrochloride on Morning Blood Pressure and Heart Rate.
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.
3 Effects of arotinolol, an alpha- and beta-adrenoceptor antagonist, on renin release from rat kidney cortical slices

If you find any error in data or bug in web service, please kindly report it to Dr. Yin and Dr. Li.