DrugBank: S-Hexylglutathione (DB04132)

targets (6) enzymes (1)

Identification

Name

S-Hexylglutathione

Accession Number

DB04132 (EXPT01664)

Type

small molecule

Groups

experimental

Description

Not Available

Structure

Download: MOL | SDF | SMILES | InChI
Display: 2D Structure | 3D Structure

Synonyms

Not Available

Salts

Not Available

Brand names

Not Available

Brand mixtures

Not Available

Categories

Enzyme Inhibitors

CAS number

Not Available

Weight

Average: 392.491
Monoisotopic: 392.185531397

Chemical Formula

C₁₆H₃₀N₃O₆S

InChI Key

InChIKey=HXJDWCWJDCOHDG-NWDGAFQWSA-O

InChI

InChI=1S/C16H29N3O6S/c1-2-3-4-5-8-26-10-12(15(23)18-9-14(21)22)19-13(20)7-6-11(17)16(24)25/h11-12H,2-10,17H2,1H3,(H,18,23)(H,19,20)(H,21,22)(H,24,25)/p+1/t11-,12+/m0/s1

Plain Text

IUPAC Name

(1S)-1-carboxy-3-{[(1S)-1-[(carboxymethyl)carbamoyl]-2-(hexylsulfanyl)ethyl]carbamoyl}propan-1-aminium

SMILES

CCCCCCSC[C@@H](NC(=O)CC[C@H]([NH3+])C(O)=O)C(=O)NCC(O)=O

Plain Text

Mass Spec

Not Available

Taxonomy

Kingdom

Not Available

Classes

Not Available

Substructures

Not Available

Pharmacology

Indication

Not Available

Pharmacodynamics

Not Available

Mechanism of action

Not Available

Absorption

Not Available

Volume of distribution

Not Available

Protein binding

Not Available

Metabolism

Not Available

Route of elimination

Not Available

Half life

Not Available

Clearance

Not Available

Toxicity

Not Available

Affected organisms

Not Available

Pathways

Not Available

Pharmacoeconomics

Manufacturers

Not Available

Packagers

Not Available

Dosage forms

Not Available

Prices

Not Available

Patents

Not Available

Properties

State

solid

Experimental Properties

Not Available

Predicted Properties

Property	Value	Source
water solubility	2.00e-02 g/l	ALOGPS
logP	-0.31	ALOGPS
logP	-2.4	ChemAxon
logS	-4.3	ALOGPS
pKa (strongest acidic)	1.81	ChemAxon
pKa (strongest basic)	9.31	ChemAxon
physiological charge	-1	ChemAxon
hydrogen acceptor count	6	ChemAxon
hydrogen donor count	5	ChemAxon
polar surface area	160.44	ChemAxon
rotatable bond count	15	ChemAxon
refractivity	108.18	ChemAxon
polarizability	42.16	ChemAxon

References

Synthesis Reference

Not Available

General Reference

Not Available

External Links

Resource	Link
PubChem Compound	46936899
PubChem Substance	46505872
ChEBI	27704
ChEMBL	27704
Therapeutic Targets Database	DNC001323
HET	GTX

ATC Codes

Not Available

AHFS Codes

Not Available

PDB Entries

1TU8

FDA label

Not Available

MSDS

Not Available

Interactions

Drug Interactions

Not Available

Food Interactions

Not Available

Targets
1. Lactoylglutathione lyase Pharmacological action: unknown Catalyzes the conversion of hemimercaptal, formed from methylglyoxal and glutathione, to S-lactoylglutathione Organism class: human UniProt ID: Q04760 Gene: GLO1 Protein Sequence: FASTA Gene Sequence: FASTA SNPs: SNPJam Report References: Overington JP, Al-Lazikani B, Hopkins AL: How many drug targets are there? Nat Rev Drug Discov. 2006 Dec;5(12):993-6. Pubmed Imming P, Sinning C, Meyer A: Drugs, their targets and the nature and number of drug targets. Nat Rev Drug Discov. 2006 Oct;5(10):821-34. Pubmed 2. Glutathione S-transferase Mu 4 Pharmacological action: unknown Conjugation of reduced glutathione to a wide number of exogenous and endogenous hydrophobic electrophiles. Active on 1- chloro-2,4-dinitrobenzene Organism class: human UniProt ID: Q03013 Gene: GSTM4 Protein Sequence: FASTA Gene Sequence: FASTA SNPs: SNPJam Report References: Overington JP, Al-Lazikani B, Hopkins AL: How many drug targets are there? Nat Rev Drug Discov. 2006 Dec;5(12):993-6. Pubmed Imming P, Sinning C, Meyer A: Drugs, their targets and the nature and number of drug targets. Nat Rev Drug Discov. 2006 Oct;5(10):821-34. Pubmed Berman HM, Westbrook J, Feng Z, Gilliland G, Bhat TN, Weissig H, Shindyalov IN, Bourne PE: The Protein Data Bank. Nucleic Acids Res. 2000 Jan 1;28(1):235-42. Pubmed 3. Glutathione S-transferase P Pharmacological action: unknown Conjugation of reduced glutathione to a wide number of exogenous and endogenous hydrophobic electrophiles Organism class: human UniProt ID: P09211 Gene: GSTP1 Protein Sequence: FASTA Gene Sequence: FASTA SNPs: SNPJam Report References: Overington JP, Al-Lazikani B, Hopkins AL: How many drug targets are there? Nat Rev Drug Discov. 2006 Dec;5(12):993-6. Pubmed Imming P, Sinning C, Meyer A: Drugs, their targets and the nature and number of drug targets. Nat Rev Drug Discov. 2006 Oct;5(10):821-34. Pubmed Berman HM, Westbrook J, Feng Z, Gilliland G, Bhat TN, Weissig H, Shindyalov IN, Bourne PE: The Protein Data Bank. Nucleic Acids Res. 2000 Jan 1;28(1):235-42. Pubmed 4. Glutathione S-transferase Pharmacological action: unknown Conjugation of reduced glutathione to a wide number of exogenous and endogenous hydrophobic electrophiles. May also function as a storage protein or ligandin for parasitotoxic ferriprotoporphyrin IX (hemin) Organism class: parasitic UniProt ID: Q8MU52 Gene: GST Protein Sequence: FASTA Gene Sequence: FASTA SNPs: SNPJam Report 5. Glutathione S-transferase A1 Pharmacological action: unknown Conjugation of reduced glutathione to a wide number of exogenous and endogenous hydrophobic electrophiles Organism class: human UniProt ID: P08263 Gene: GSTA1 Protein Sequence: FASTA Gene Sequence: FASTA SNPs: SNPJam Report 6. Glutathione S-transferase theta-2 Pharmacological action: unknown Organism class: human UniProt ID: P0CG29 Gene: GSTT2 SNPs: SNPJam Report References: Berman HM, Westbrook J, Feng Z, Gilliland G, Bhat TN, Weissig H, Shindyalov IN, Bourne PE: The Protein Data Bank. Nucleic Acids Res. 2000 Jan 1;28(1):235-42. Pubmed

Targets

1. Lactoylglutathione lyase

Pharmacological action: unknown

Catalyzes the conversion of hemimercaptal, formed from methylglyoxal and glutathione, to S-lactoylglutathione

Organism class: human
UniProt ID: Q04760 Link_out

Gene: GLO1 Link_out

Protein Sequence: FASTA
Gene Sequence: FASTA
SNPs: SNPJam Report Link_out

References:

Overington JP, Al-Lazikani B, Hopkins AL: How many drug targets are there? Nat Rev Drug Discov. 2006 Dec;5(12):993-6. Pubmed
Imming P, Sinning C, Meyer A: Drugs, their targets and the nature and number of drug targets. Nat Rev Drug Discov. 2006 Oct;5(10):821-34. Pubmed

2. Glutathione S-transferase Mu 4

Pharmacological action: unknown

Conjugation of reduced glutathione to a wide number of exogenous and endogenous hydrophobic electrophiles. Active on 1- chloro-2,4-dinitrobenzene

Organism class: human
UniProt ID: Q03013 Link_out

Gene: GSTM4 Link_out

Protein Sequence: FASTA
Gene Sequence: FASTA
SNPs: SNPJam Report Link_out

References:

Overington JP, Al-Lazikani B, Hopkins AL: How many drug targets are there? Nat Rev Drug Discov. 2006 Dec;5(12):993-6. Pubmed
Imming P, Sinning C, Meyer A: Drugs, their targets and the nature and number of drug targets. Nat Rev Drug Discov. 2006 Oct;5(10):821-34. Pubmed
Berman HM, Westbrook J, Feng Z, Gilliland G, Bhat TN, Weissig H, Shindyalov IN, Bourne PE: The Protein Data Bank. Nucleic Acids Res. 2000 Jan 1;28(1):235-42. Pubmed

3. Glutathione S-transferase P

Pharmacological action: unknown

Conjugation of reduced glutathione to a wide number of exogenous and endogenous hydrophobic electrophiles

Organism class: human
UniProt ID: P09211 Link_out

Gene: GSTP1 Link_out

Protein Sequence: FASTA
Gene Sequence: FASTA
SNPs: SNPJam Report Link_out

References:

Overington JP, Al-Lazikani B, Hopkins AL: How many drug targets are there? Nat Rev Drug Discov. 2006 Dec;5(12):993-6. Pubmed
Imming P, Sinning C, Meyer A: Drugs, their targets and the nature and number of drug targets. Nat Rev Drug Discov. 2006 Oct;5(10):821-34. Pubmed
Berman HM, Westbrook J, Feng Z, Gilliland G, Bhat TN, Weissig H, Shindyalov IN, Bourne PE: The Protein Data Bank. Nucleic Acids Res. 2000 Jan 1;28(1):235-42. Pubmed

4. Glutathione S-transferase

Pharmacological action: unknown

Conjugation of reduced glutathione to a wide number of exogenous and endogenous hydrophobic electrophiles. May also function as a storage protein or ligandin for parasitotoxic ferriprotoporphyrin IX (hemin)

Organism class: parasitic
UniProt ID: Q8MU52 Link_out

Gene: GST
Protein Sequence: FASTA
Gene Sequence: FASTA
SNPs: SNPJam Report Link_out

5. Glutathione S-transferase A1

Pharmacological action: unknown

Conjugation of reduced glutathione to a wide number of exogenous and endogenous hydrophobic electrophiles

Organism class: human
UniProt ID: P08263 Link_out

Gene: GSTA1 Link_out

Protein Sequence: FASTA
Gene Sequence: FASTA
SNPs: SNPJam Report Link_out

6. Glutathione S-transferase theta-2

Pharmacological action: unknown
Organism class: human
UniProt ID: P0CG29 Link_out

Gene: GSTT2
SNPs: SNPJam Report Link_out

References:

Berman HM, Westbrook J, Feng Z, Gilliland G, Bhat TN, Weissig H, Shindyalov IN, Bourne PE: The Protein Data Bank. Nucleic Acids Res. 2000 Jan 1;28(1):235-42. Pubmed

Enzymes
1. Glutathione S-transferase A1 Conjugation of reduced glutathione to a wide number of exogenous and endogenous hydrophobic electrophiles UniProt ID: P08263 Gene: GSTA1 Protein Sequence: FASTA Gene Sequence: FASTA SNPs: SNPJam Report

Comments

Drug created on June 13, 2005 07:24 / Updated on February 08, 2013 16:22