Details of the Drug

General Information of Drug (ID: DMGRZW2)

Drug Name
Betaine
Synonyms Cystadane
Indication
Disease Entry ICD 11 Status REF
Cystitis GC00 Approved [1]
Homocystinuria 5C50.B Approved [1]
Inborn error of metabolism 5C50-5C59 Approved [2]
Drug Type
Small molecular drug
Structure
3D MOL 2D MOL
#Ro5 Violations (Lipinski): 0 Molecular Weight (mw) 117.15
Logarithm of the Partition Coefficient (xlogp) 0.5
Rotatable Bond Count (rotbonds) 1
Hydrogen Bond Donor Count (hbonddonor) 0
Hydrogen Bond Acceptor Count (hbondacc) 2
ADMET Property
Absorption Tmax
The time to maximum plasma concentration (Tmax) is 0.9 +/- 0.3 h []
BDDCS Class
Biopharmaceutics Drug Disposition Classification System (BDDCS) Class 1: high solubility and high permeability [3]
Clearance
The clearance of drug is 84 mL/h/kg []
Half-life
The concentration or amount of drug in body reduced by one-half in 14 hours [4]
Vd
The volume of distribution (Vd) of drug is 1.3 L/kg []
Chemical Identifiers
Formula
C5H11NO2
IUPAC Name
2-(trimethylazaniumyl)acetate
Canonical SMILES
C[N+](C)(C)CC(=O)[O-]
InChI
InChI=1S/C5H11NO2/c1-6(2,3)4-5(7)8/h4H2,1-3H3
InChIKey
KWIUHFFTVRNATP-UHFFFAOYSA-N
Cross-matching ID
PubChem CID
247
ChEBI ID
CHEBI:17750
CAS Number
107-43-7
DrugBank ID
DB06756
TTD ID
D0XB8P
VARIDT ID
DR00314
Repurposed Drugs (RPD) Click to Jump to the Detailed RPD Information of This Drug

Molecular Interaction Atlas of This Drug


Drug Transporter (DTP)
DTP Name DTP ID UniProt ID MOA REF
Na(+)/Cl(-) betaine/GABA transporter (SLC6A12) DTBPTJF S6A12_HUMAN Substrate [5]

Drug Off-Target (DOT)
DOT Name DOT ID UniProt ID Interaction REF
Apoptosis regulator Bcl-2 (BCL2) OT9DVHC0 BCL2_HUMAN Protein Interaction/Cellular Processes [6]
Betaine--homocysteine S-methyltransferase 1 (BHMT) OTYB6PXZ BHMT1_HUMAN Regulation of Drug Effects [7]
Coagulation factor IX (F9) OTT0CX3Q FA9_HUMAN Protein Interaction/Cellular Processes [8]
Coagulation factor VIII (F8) OTH6XHDU FA8_HUMAN Protein Interaction/Cellular Processes [8]
E3 ubiquitin-protein ligase MARCHF6 (MARCHF6) OTBTA03N MARH6_HUMAN Protein Interaction/Cellular Processes [9]
Molecular Interaction Atlas (MIA) Jump to Detail Molecular Interaction Atlas of This Drug

References

1 Betaine FDA Label
2 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. (Ligand id: 4550).
3 BDDCS predictions, self-correcting aspects of BDDCS assignments, BDDCS assignment corrections, and classification for more than 175 additional drugs
4 Trend Analysis of a Database of Intravenous Pharmacokinetic Parameters in Humans for 1352 Drug Compounds
5 Deletion of the betaine-GABA transporter (BGT1; slc6a12) gene does not affect seizure thresholds of adult mice. Epilepsy Res. 2011 Jun;95(1-2):70-81.
6 5-Methyl phenazine-1-carboxylic acid: a novel bioactive metabolite by a rhizosphere soil bacterium that exhibits potent antimicrobial and anticancer activities. Chem Biol Interact. 2015 Apr 25;231:71-82. doi: 10.1016/j.cbi.2015.03.002. Epub 2015 Mar 9.
7 Betaine-homocysteine S-methyltransferase-2 is an S-methylmethionine-homocysteine methyltransferase. J Biol Chem. 2008 Apr 4;283(14):8939-45. doi: 10.1074/jbc.M710449200. Epub 2008 Jan 29.
8 Chemical chaperones improve protein secretion and rescue mutant factor VIII in mice with hemophilia A. PLoS One. 2012;7(9):e44505. doi: 10.1371/journal.pone.0044505. Epub 2012 Sep 4.
9 Cholesterol increases protein levels of the E3 ligase MARCH6 and thereby stimulates protein degradation. J Biol Chem. 2019 Feb 15;294(7):2436-2448. doi: 10.1074/jbc.RA118.005069. Epub 2018 Dec 13.