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

General Information of Drug (ID: DR0338)
Drug Name
NAB-365
Synonyms
Clenbuterolum; Clenbuterol; Clenbuterolum [INN-Latin]; Monores; Planipart; STJMRWALKKWQGH-UHFFFAOYSA-N; clenbuterol; (+/-)-clenbuterol; 1-(4-Amino-3,5-dichlorophenyl)-2-(tert-butylamino)ethanol; 37148-27-9; 4-Amino-3,5-dichloro-alpha-(((1,1-dimethylethyl)amino)methyl)benzenemethanol; 4-Amino-alpha-((tert-butylamino)methyl)-3,5-dichlorobenzyl alcohol; BENZENEMETHANOL, 4-AMINO-3,5-DICHLORO-alpha-(((1,1-DIMETHYLETHYL)AMINO)METHYL)-; BRN 1076467; CHEBI:174690; EINECS 253-366-0; NAB 365; NAB-365; NCGC00163150-01
Indication Amyotrophic lateral sclerosis [ICD11: 8B60] Phase 2 [1]
Structure
3D MOL 2D MOL
Pharmaceutical Properties Molecular Weight 277.19 Topological Polar Surface Area 58.3
Heavy Atom Count 17 Rotatable Bond Count 4
Hydrogen Bond Donor Count 3 Hydrogen Bond Acceptor Count 3
Cross-matching ID
PubChem CID
2783
PubChem SID
4445365 ; 7980738 ; 8151795 ; 11335969 ; 11361208 ; 11364458 ; 11367020 ; 11369582 ; 11371928 ; 11374205 ; 11374656 ; 11377744 ; 11462180 ; 11466373 ; 11467493 ; 11486066 ; 11490790 ; 11492558 ; 11492913 ; 11495378 ; 15222099 ; 26756514 ; 29216418 ; 29221938 ; 46508373 ; 47216807 ; 47589036 ; 47885449 ; 47959784 ; 48035160 ; 48110483 ; 48334530 ; 48415793 ; 49698946 ; 49880554 ; 50111385 ; 50111386 ; 50294329 ; 51092009 ; 53789319 ; 56312093 ; 56312823 ; 56312919 ; 57321457 ; 57560470 ; 85084908 ; 85373776 ; 85788859 ; 85856301 ; 92308851
ChEBI ID
CHEBI:174690
CAS Number
37148-27-9
TTD Drug ID
D0X5NX
Formula
C12H18Cl2N2O
Canonical SMILES
CC(C)(C)NCC(C1=CC(=C(C(=C1)Cl)N)Cl)O
InChI
1S/C12H18Cl2N2O/c1-12(2,3)16-6-10(17)7-4-8(13)11(15)9(14)5-7/h4-5,10,16-17H,6,15H2,1-3H3
InChIKey
STJMRWALKKWQGH-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
4-amino-3,5-dichlorobenzoic acid DM002763
42061
Unclear 1 [4]
Clenbuterol metabolite M1 DM002764
141211
Unclear 1 [5]
Clenbuterol metabolite M2 DM002765 N. A. Unclear 2 [6]
The Full List of Metabolic Reaction (MR) of This Drug
MR ID Reactant Product MR Type DME REF
MR001713 NAB-365 4-amino-3,5-dichlorobenzoic acid Unclear Unclear [4]
MR001714 NAB-365 Clenbuterol metabolite M1 Unclear Unclear [5]
MR001712 Clenbuterol metabolite M1 Clenbuterol metabolite M2 Unclear Unclear [6]
Drug-Metabolizing Enzyme(s) (DME) Metabolizing This Drug
DME Name DME Info Species Uniprot ID EC Number REF
Cytochrome P450 1A1 (CYP1A1) DME0006 Homo sapiens
CP1A1_HUMAN
1.14.14.1
[2]
Cytochrome P450 1A2 (CYP1A2) DME0003 Homo sapiens
CP1A2_HUMAN
1.14.14.1
[2]
Unclear metabolic mechanism (DME-unclear) DME1362 Bacteroides caccae Not Available Not Available [3]
References
1 ClinicalTrials.gov (NCT04245709) Clenbuterol on Motor Function in Individuals With Amyotrophic Lateral Sclerosis.
2 Beta-adrenergic receptor modulation of the LPS-mediated depression in CYP1A activity in astrocytes. Biochem Pharmacol. 2005 Mar 1;69(5):741-50.
3 Mapping human microbiome drug metabolism by gut bacteria and their genes. Nature. 2019 Jun;570(7762):462-467.
4 Mutagenicity and DNA-damaging potential of clenbuterol and its metabolite 4-amino-3,5-dichlorobenzoic acid in vitro Food Chem Toxicol. 2015 Mar;77:82-92. doi: 10.1016/j.fct.2014.12.023.
5 Dominant lethal effects of nocodazole in germ cells of male mice Food Chem Toxicol. 2015 Mar;77:101-4. doi: 10.1016/j.fct.2015.01.004.
6 Factors associated with willingness to participate in clinical trials: a nationwide survey study BMC Public Health. 2015 Jan 17;15:10. doi: 10.1186/s12889-014-1339-0.

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