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targets (5)
for drugs
Identification
Name 1,4-Butanediol
Accession Number DB01955 (EXPT00771)
Type small molecule
Groups experimental
Description Not Available
Structure Thumb
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 Not Available
CAS number 110-63-4
Weight Average: 90.121
Monoisotopic: 90.068079564
Chemical Formula C4H10O2
InChI Key InChIKey=WERYXYBDKMZEQL-UHFFFAOYSA-N
InChI
InChI=1S/C4H10O2/c5-3-1-2-4-6/h5-6H,1-4H2
Plain Text
IUPAC Name
butane-1,4-diol
SMILES
OCCCCO
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
Property Value Source
melting point 20.1 °C PhysProp
boiling point 235 °C PhysProp
water solubility 1E+006 mg/L (at 20 °C) YALKOWSKY,SH & DANNENFELSER,RM (1992)
logP -0.83 HANSCH,C ET AL. (1995)
pKa 14.5 (at 25 °C) RIDDICK,JA ET AL. (1986)
Predicted Properties
Property Value Source
water solubility 6.75e+02 g/l ALOGPS
logP -0.63 ALOGPS
logP -0.63 ChemAxon
logS 0.87 ALOGPS
pKa (strongest acidic) 15.67 ChemAxon
pKa (strongest basic) -2.4 ChemAxon
physiological charge 0 ChemAxon
hydrogen acceptor count 2 ChemAxon
hydrogen donor count 2 ChemAxon
polar surface area 40.46 ChemAxon
rotatable bond count 3 ChemAxon
refractivity 24.06 ChemAxon
polarizability 10.16 ChemAxon
References
Synthesis Reference Not Available
General Reference
  1. Satta R, Dimitrijevic N, Manev H: Drosophila metabolize 1,4-butanediol into gamma-hydroxybutyric acid in vivo. Eur J Pharmacol. 2003 Jul 25;473(2-3):149-52. Pubmed
  2. Zvosec DL, Smith SW, McCutcheon JR, Spillane J, Hall BJ, Peacock EA: Adverse events, including death, associated with the use of 1,4-butanediol. N Engl J Med. 2001 Jan 11;344(2):87-94. Pubmed
  3. Poldrugo F, Snead OC 3rd: 1,4 Butanediol, gamma-hydroxybutyric acid and ethanol: relationships and interactions. Neuropharmacology. 1984 Jan;23(1):109-113. Pubmed
External Links
Resource Link
PubChem Compound 8064 Link_out
PubChem Substance 46506248 Link_out
ChemSpider 13835209 Link_out
ChEBI 41189 Link_out
ChEMBL 41189 Link_out
Therapeutic Targets Database DAP000983 Link_out
HET BU1 Link_out
Drug Product Database 2248224 Link_out
Wikipedia http://en.wikipedia.org/wiki/1,4-Butanediol Link_out
ATC Codes Not Available
AHFS Codes Not Available
PDB Entries
FDA label Not Available
MSDS Not Available
Interactions
Drug Interactions Not Available
Food Interactions Not Available
Targets

1. Endoplasmic reticulum mannosyl-oligosaccharide 1,2-alpha-mannosidase

Pharmacological action: unknown

Involved in the maturation of Asn-linked oligosaccharides. Trim a single alpha-1,2-linked mannose residue from Man(9)GlcNAc(2) to produce Man(8)GlcNAc(2). The only product is the Man(8)GlcNAc(2) isomer B, the form lacking the middle-arm terminal alpha 1,2-mannose. It may be involved in glycoprotein quality control since it is important to target misfolded glycoproteins for degradation

Organism class: human
UniProt ID: Q9UKM7 Link_out
Gene: MAN1B1 Link_out
Protein Sequence: FASTA
Gene Sequence: FASTA
SNPs: SNPJam Report Link_out

References:
  1. Overington JP, Al-Lazikani B, Hopkins AL: How many drug targets are there? Nat Rev Drug Discov. 2006 Dec;5(12):993-6. Pubmed
  2. 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. Phospholipase A2, membrane associated

Pharmacological action: unknown

Thought to participate in the regulation of the phospholipid metabolism in biomembranes including eicosanoid biosynthesis. Catalyzes the calcium-dependent hydrolysis of the 2- acyl groups in 3-sn-phosphoglycerides

Organism class: human
UniProt ID: P14555 Link_out
Gene: PLA2G2A Link_out
Protein Sequence: FASTA
Gene Sequence: FASTA
SNPs: SNPJam Report Link_out

References:
  1. Overington JP, Al-Lazikani B, Hopkins AL: How many drug targets are there? Nat Rev Drug Discov. 2006 Dec;5(12):993-6. Pubmed
  2. 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
  3. 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. Group IIE secretory phospholipase A2

Pharmacological action: unknown

PA2 catalyzes the calcium-dependent hydrolysis of the 2- acyl groups in 3-sn-phosphoglycerides. Has a preference for arachidonic-containing phospholipids

Organism class: human
UniProt ID: Q9NZK7 Link_out
Gene: PLA2G2E Link_out
Protein Sequence: FASTA
SNPs: SNPJam Report Link_out

References:
  1. Overington JP, Al-Lazikani B, Hopkins AL: How many drug targets are there? Nat Rev Drug Discov. 2006 Dec;5(12):993-6. Pubmed
  2. 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
  3. 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. Ribosomal small subunit pseudouridine synthase A

Pharmacological action: unknown

Responsible for synthesis of pseudouridine from uracil- 516 in 16S ribosomal RNA

Organism class: bacterial
UniProt ID: P45124 Link_out
Gene: rsuA
Protein Sequence: FASTA
Gene Sequence: FASTA
SNPs: SNPJam Report Link_out

References:
  1. Overington JP, Al-Lazikani B, Hopkins AL: How many drug targets are there? Nat Rev Drug Discov. 2006 Dec;5(12):993-6. Pubmed
  2. 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

5. Penicillin-insensitive murein endopeptidase precursor

Pharmacological action: unknown

Involved in the removal of murein from the sacculus. May also facilitate integration of nascent murein strands into the sacculus by cleaving the peptide bonds between neighboring strands in mature murein

Organism class: bacterial
UniProt ID: P0C0T5 Link_out
Gene: mepA
Protein Sequence: FASTA
Gene Sequence: FASTA
SNPs: SNPJam Report Link_out

References:
  1. Overington JP, Al-Lazikani B, Hopkins AL: How many drug targets are there? Nat Rev Drug Discov. 2006 Dec;5(12):993-6. Pubmed
  2. 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
Comments
Drug created on June 13, 2005 07:24 / Updated on February 08, 2013 16:20