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targets (3)
for drugs
Identification
Name Isovaleric Acid
Accession Number DB03750 (EXPT01947)
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 503-74-2
Weight Average: 102.1317
Monoisotopic: 102.068079564
Chemical Formula C5H10O2
InChI Key InChIKey=GWYFCOCPABKNJV-UHFFFAOYSA-N
InChI
InChI=1S/C5H10O2/c1-4(2)3-5(6)7/h4H,3H2,1-2H3,(H,6,7)
Plain Text
IUPAC Name
3-methylbutanoic acid
SMILES
CC(C)CC(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
Property Value Source
melting point -29.3 °C PhysProp
boiling point 176.5 °C PhysProp
water solubility 4.07E+004 mg/L (at 20 °C) YALKOWSKY,SH & DANNENFELSER,RM (1992)
logP 1.16 HANSCH,C ET AL. (1995)
pKa 4.77 (at 20 °C) KORTUM,G ET AL (1961)
Predicted Properties
Property Value Source
water solubility 6.49e+01 g/l ALOGPS
logP 1.26 ALOGPS
logP 1.21 ChemAxon
logS -0.2 ALOGPS
pKa (strongest acidic) 5.01 ChemAxon
physiological charge -1 ChemAxon
hydrogen acceptor count 2 ChemAxon
hydrogen donor count 1 ChemAxon
polar surface area 37.3 ChemAxon
rotatable bond count 2 ChemAxon
refractivity 26.42 ChemAxon
polarizability 10.99 ChemAxon
References
Synthesis Reference Not Available
General Reference Not Available
External Links
Resource Link
KEGG Compound C08262 Link_out
PubChem Compound 10430 Link_out
PubChem Substance 46506297 Link_out
ChEBI 28484 Link_out
ChEMBL 28484 Link_out
HET IVA 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. 2-hydroxy-6-oxo-7-methylocta-2,4-dienoate hydrolase

Pharmacological action: unknown
Organism class: bacterial
UniProt ID: P96965 Link_out
Gene: cumD
Protein Sequence: FASTA
Gene Sequence: FASTA
SNPs: SNPJam Report Link_out

2. Aspartate aminotransferase

Pharmacological action: unknown

L-aspartate + 2-oxoglutarate = oxaloacetate + L-glutamate

Organism class: bacterial
UniProt ID: P00509 Link_out
Gene: aspC
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. Pseudomonalisin

Pharmacological action: unknown

Hydrolysis of the B chain of insulin at 13- Glu-|-Ala-14, 15-Leu-|-Tyr-16 and 25-Phe-|-Tyr-26 and angiotensin I at 4-Tyr-|-Ile-5. A good synthetic substrate is Lys-Pro-Ile-Glu- Phe-|-Phe(NO(2))-Arg-Leu

Organism class: bacterial
UniProt ID: P42790 Link_out
Gene: pcp
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 16:22