Details of the Drug

General Information of Drug (ID: DMVW7N3)

Drug Name
taurine
Synonyms
taurine; 2-aminoethanesulfonic acid; 107-35-7; tauphon; L-Taurine; Ethanesulfonic acid, 2-amino-; 2-Aminoethylsulfonic acid; O-Due; 2-Sulfoethylamine; taufon; Aminoethanesulfonic acid; aminoethylsulfonic acid; beta-Aminoethylsulfonic acid; 2-aminoethane-1-sulfonic acid; Taurinum [Latin]; Taurina [Spanish]; Taurine [INN]; FEMA No. 3813; CCRIS 4721; UNII-1EQV5MLY3D; NCI-C60606; AI3-18307; NSC32428; EINECS 203-483-8; NSC 32428; 1EQV5MLY3D; .beta.-Aminoethylsulfonic acid; 1-Aminoethane-2-sulfonic acid; CHEBI:15891
Indication
Disease Entry ICD 11 Status REF
Discovery agent N.A. Investigative [1]
Affected Organisms
Humans and other mammals
Drug Type
Small molecular drug
Structure
3D MOL is unavailable 2D MOL
#Ro5 Violations (Lipinski): 1 Molecular Weight (mw) 125.15
Logarithm of the Partition Coefficient (xlogp) -4.1
Rotatable Bond Count (rotbonds) 2
Hydrogen Bond Donor Count (hbonddonor) 2
Hydrogen Bond Acceptor Count (hbondacc) 4
ADMET Property
Absorption AUC
The area under the plot of plasma concentration (AUC) of drug is 89-3452 mcgmin/L [2]
Absorption Tmax
The time to maximum plasma concentration (Tmax) is 15 min [2]
Clearance
The clearance of drug is 14-34.4 L/h [2]
Half-life
The concentration or amount of drug in body reduced by one-half in 0.7 - 1.4 hours [3]
Metabolism
The drug is metabolized via the diverse organisms to form different types of metabolites derived from the original form of taurine [4]
Vd
The volume of distribution (Vd) of drug is 0.299-0.353 L/kg [2]
Chemical Identifiers
Formula
C2H7NO3S
IUPAC Name
2-aminoethanesulfonic acid
Canonical SMILES
C(CS(=O)(=O)O)N
InChI
InChI=1S/C2H7NO3S/c3-1-2-7(4,5)6/h1-3H2,(H,4,5,6)
InChIKey
XOAAWQZATWQOTB-UHFFFAOYSA-N
Cross-matching ID
PubChem CID
1123
ChEBI ID
CHEMBL239243
CAS Number
107-35-7
UNII
1EQV5MLY3D
DrugBank ID
DB01956
TTD ID
D0C6IE
VARIDT ID
DR00167
INTEDE ID
DR1534
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Molecular Interaction Atlas of This Drug


Drug Therapeutic Target (DTT)
DTT Name DTT ID UniProt ID MOA REF
Glycine receptor (GlyR) TTZ8EM9 GLRA1_HUMAN ; GLRA2_HUMAN ; GLRA3_HUMAN ; GLRA4_HUMAN ; GLRB_HUMAN Agonist [5]

Drug Transporter (DTP)
DTP Name DTP ID UniProt ID MOA REF
Sodium- and chloride-dependent taurine transporter (SLC6A6) DTHWCVA SC6A6_HUMAN Substrate [6]

Drug-Metabolizing Enzyme (DME)
DME Name DME ID UniProt ID MOA REF
Transglutaminase Y (TGM6) DEUWCVD TGM3L_HUMAN Substrate [7]
Bile acid-CoA thioesterase (BAAT) DERA3OF BAAT_HUMAN Substrate [8]

Drug Off-Target (DOT)
DOT Name DOT ID UniProt ID Interaction REF
Adenosine receptor A2a (ADORA2A) OTVRBZ0I AA2AR_HUMAN Gene/Protein Processing [9]
Adenylyl cyclase-associated protein 2 (CAP2) OTC1WFNO CAP2_HUMAN Gene/Protein Processing [9]
Alpha-1B adrenergic receptor (ADRA1B) OTSAYAFD ADA1B_HUMAN Gene/Protein Processing [9]
Arf-GAP with dual PH domain-containing protein 2 (ADAP2) OTGQ8UH7 ADAP2_HUMAN Gene/Protein Processing [9]
BH3-interacting domain death agonist (BID) OTOSHSHU BID_HUMAN Gene/Protein Processing [9]
cAMP-dependent protein kinase type II-beta regulatory subunit (PRKAR2B) OTZEXEFH KAP3_HUMAN Gene/Protein Processing [9]
Cell cycle checkpoint control protein RAD9A (RAD9A) OTJ3AJQU RAD9A_HUMAN Gene/Protein Processing [9]
COP9 signalosome complex subunit 2 (COPS2) OTDSCPVV CSN2_HUMAN Gene/Protein Processing [9]
DNA polymerase delta catalytic subunit (POLD1) OTWO4UCJ DPOD1_HUMAN Gene/Protein Processing [9]
DNA repair protein RAD51 homolog 3 (RAD51C) OTUD6SY5 RA51C_HUMAN Gene/Protein Processing [9]
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References

1 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: 2379).
2 Nielsen CU, Bjerg M, Ulaganathan N, Holm R: Oral and intravenous pharmacokinetics of taurine in sprague-dawley rats: the influence of dose and the possible involvement of the proton-coupled amino acid transporter, PAT1, in oral taurine absorption. Physiol Rep. 2017 Oct;5(19). pii: 5/19/e13467. doi: 10.14814/phy2.13467. Epub 2017 Oct 16.
3 Pharmacokinetics of oral taurine in healthy volunteers. J Amino Acids. 2010;2010:346237. doi: 10.4061/2010/346237. Epub 2010 Jun 29.
4 KEGG metabolism
5 Identification of intracellular and extracellular domains mediating signal transduction in the inhibitory glycine receptor chloride channel. EMBO J. 1997 Jan 2;16(1):110-20.
6 Astrocytic -aminobutyric acid (GABA) transporters mediate guanidinoacetate transport in rat brain. 2018 Feb;113:1-7.
7 KEGG: new perspectives on genomes, pathways, diseases and drugs. Nucleic Acids Res. 2017 Jan 4;45(D1):D353-D361. (pathway:hsa00430)
8 Bile acid coenzyme A: amino acid N-acyltransferase in the amino acid conjugation of bile acids. Methods Enzymol. 2005;400:374-94.
9 Taurine-responsive genes related to signal transduction as identified by cDNA microarray analyses of HepG2 cells. J Med Food. 2006 Spring;9(1):33-41. doi: 10.1089/jmf.2006.9.33.