Details of the Drug

General Information of Drug (ID: DMULAI4)

Drug Name
Carbimazole
Synonyms
Athyromazole; Atirozidina; Basolest; Carbethoxymethimazole; Carbimazol; Carbimazolum; Carbinazole; Carbotiroid; Mertiran; Neomercazole; TYRAZOL; Thyrostat; Carbimazol henning; Carbimazol spofa; CG1; Cg 1; Carbimazol henning (TN); Carbimazole (INN); Carbimazolum [INN-Latin]; Neo-Mercazole; Neo-Thyreostat; Neo-Tireol; Carbimazol [INN-Spanish, French]; Carbimazole [INN:BAN:DCF]; Ethyl 3-methyl-2-sulfanylideneimidazole-1-carboxylate; Ethyl 3-methyl-2-thioimidazoline-1-carboxylate; Ethyl 3-methyl-2-thioxo-2,3-dihydro-1H-imidazole-1-carboxylate; 1-Ethoxycarbonyl-3-methyl-2-thioimidazol; 1-Ethoxycarbonyl-3-methyl-2-thioxo-4-imidazoline; 1H-Imidazole-1-carboxylic acid, 2,3-dihydro-3-methyl-2-thioxo, ethyl ester; 1H-Imidazole-1-carboxylic acid, 2,3-dihydro-3-methyl-2-thioxo-, ethyl ester; 3-Methyl-2-thioxo-4-imidazoline-1-carboxylic acid ethyl ester; 4-Imidazoline-1-carboxylic acid, 3-methyl-2-thioxo-, ethyl ester
Indication
Disease Entry ICD 11 Status REF
Hyperthyroidism 5A02 Approved [1]
Therapeutic Class
Antithyroid Agents
Drug Type
Small molecular drug
Structure
3D MOL 2D MOL
#Ro5 Violations (Lipinski): 0 Molecular Weight (mw) 186.23
Topological Polar Surface Area (xlogp) 0.7
Rotatable Bond Count (rotbonds) 2
Hydrogen Bond Donor Count (hbonddonor) 0
Hydrogen Bond Acceptor Count (hbondacc) 3
ADMET Property
MRTD
The Maximum Recommended Therapeutic Dose (MRTD) of drug that ensured maximising efficacy and moderate side effect is 5.36959 micromolar/kg/day [2]
Chemical Identifiers
Formula
C7H10N2O2S
IUPAC Name
ethyl 3-methyl-2-sulfanylideneimidazole-1-carboxylate
Canonical SMILES
CCOC(=O)N1C=CN(C1=S)C
InChI
InChI=1S/C7H10N2O2S/c1-3-11-7(10)9-5-4-8(2)6(9)12/h4-5H,3H2,1-2H3
InChIKey
CFOYWRHIYXMDOT-UHFFFAOYSA-N
Cross-matching ID
PubChem CID
31072
ChEBI ID
CHEBI:617099
CAS Number
22232-54-8
DrugBank ID
DB00389
TTD ID
D02CKX

Molecular Interaction Atlas of This Drug


Drug Therapeutic Target (DTT)
DTT Name DTT ID UniProt ID MOA REF
Thyroid peroxidase (TPO) TT52XDZ PERT_HUMAN Inhibitor [3]
Molecular Interaction Atlas (MIA) Jump to Detail Molecular Interaction Atlas of This Drug

Molecular Expression Atlas of This Drug

The Studied Disease Hyperthyroidism
ICD Disease Classification 5A02
Molecule Name Molecule Type Gene Name p-value Fold-Change Z-score
Thyroid peroxidase (TPO) DTT TPO 3.83E-01 1.09 1.43
Molecular Expression Atlas (MEA) Jump to Detail Molecular Expression Atlas of This Drug

References

1 Drug information of Carbimazole, 2008. eduDrugs.
2 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
3 Diagnosis and treatment of thyrotoxicosis in childhood. A European questionnaire study. Eur J Endocrinol. 1994 Nov;131(5):467-73.
4 Bioinorganic chemistry in thyroid gland: effect of antithyroid drugs on peroxidase-catalyzed oxidation and iodination reactions. Bioinorg Chem Appl. 2006:23214.
5 URL: http://www.guidetopharmacology.org Nucleic Acids Res. 2015 Oct 12. pii: gkv1037. The IUPHAR/BPS Guide to PHARMACOLOGY in 2016: towards curated quantitative interactions between 1300 protein targets and 6000 ligands. (Target id: 2526).