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]

Drug Type

Small molecular drug

Structure

3D MOL is unavailable

2D MOL

#Ro5 Violations (Lipinski): 1

Molecular Weight (mw)

125.15

Topological Polar Surface Area (xlogp)

-4.1

Rotatable Bond Count (rotbonds)

Hydrogen Bond Donor Count (hbonddonor)

Hydrogen Bond Acceptor Count (hbondacc)

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: CHEBI:15891
CAS Number: 107-35-7
DrugBank ID: DB01956
TTD ID: D0C6IE
VARIDT ID: DR00167
INTEDE ID: DR1534

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]

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Drug Transporter (DTP)

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

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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]

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Molecular Interaction Atlas (MIA)

MIA Detail

Jump to Detail Molecular Interaction Atlas of This Drug

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	Glycine and taurine conjugation of bile acids by a single enzyme. Molecular cloning and expression of human liver bile acid CoA:amino acid N-acyltransferase. J Biol Chem. 1994 Jul 29;269(30):19375-9.
10	3-demethoxy-3-glycosylaminothiocolchicines: Synthesis of a new class of putative muscle relaxant compounds. J Med Chem. 2006 Sep 7;49(18):5571-7.
11	Neuroprotective potential of ionotropic glutamate receptor antagonists. Neurotox Res. 2002 Mar;4(2):119-26.
12	UK-315716/UK-240455. Pfizer. Curr Opin Investig Drugs. 2001 Dec;2(12):1737-9.
13	MDL 27,531 reduces spontaneous hindlimb contractions in rats with chronic transections of the spinal cord. Neurosci Lett. 1992 Nov 23;147(1):101-5.
14	Glycine antagonist (gavestinel) in neuroprotection (GAIN International) in patients with acute stroke: a randomised controlled trial.GAIN International Investigators.Lancet.2000 Jun 3;355(9219):1949-54.
15	First time in human for GV196771: interspecies scaling applied on dose selection. J Clin Pharmacol. 1999 Jun;39(6):560-6.
16	A double-blind, placebo-controlled trial of the NMDA glycine site antagonist, GW468816, for prevention of relapse to smoking in females.J Clin Psychopharmacol.2011 Oct;31(5):597-602.
17	Trusted, scientifically sound profiles of drug programs, clinical trials, safety reports, and company deals, written by scientists. Springer. 2015. Adis Insight (drug id 800003415)
18	Probing the pharmacophore of ginkgolides as glycine receptor antagonists. J Med Chem. 2007 Apr 5;50(7):1610-7.