Identification
NameDelta-Amino Valeric Acid
Accession NumberDB02068  (EXPT01116)
TypeSmall Molecule
GroupsExperimental
DescriptionNot Available
Structure
Thumb
SynonymsNot Available
External IDs Not Available
Product Ingredients Not Available
Approved Prescription ProductsNot Available
Approved Generic Prescription ProductsNot Available
Approved Over the Counter ProductsNot Available
Unapproved/Other Products Not Available
International BrandsNot Available
Brand mixturesNot Available
CategoriesNot Available
UNIINot Available
CAS numberNot Available
WeightAverage: 118.1543
Monoisotopic: 118.086803633
Chemical FormulaC5H12NO2
InChI KeyJJMDCOVWQOJGCB-UHFFFAOYSA-O
InChI
InChI=1S/C5H11NO2/c6-4-2-1-3-5(7)8/h1-4,6H2,(H,7,8)/p+1
IUPAC Name
4-carboxybutan-1-aminium
SMILES
[NH3+]CCCCC(O)=O
Pharmacology
IndicationNot Available
Structured Indications Not Available
PharmacodynamicsNot Available
Mechanism of action
TargetKindPharmacological actionActionsOrganismUniProt ID
Glycine amidinotransferase, mitochondrialProteinunknownNot AvailableHumanP50440 details
Delta-aminolevulinic acid dehydrataseProteinunknownNot AvailableHumanP13716 details
Related Articles
AbsorptionNot Available
Volume of distributionNot Available
Protein bindingNot Available
MetabolismNot Available
Route of eliminationNot Available
Half lifeNot Available
ClearanceNot Available
ToxicityNot Available
Affected organismsNot Available
PathwaysNot Available
Pharmacogenomic Effects/ADRs Not Available
Interactions
Drug Interactions Not Available
Food InteractionsNot Available
References
Synthesis ReferenceNot Available
General ReferencesNot Available
External Links
ATC CodesNot Available
AHFS CodesNot Available
PDB Entries
FDA labelNot Available
MSDSNot Available
Clinical Trials
Clinical Trials Not Available
Pharmacoeconomics
ManufacturersNot Available
PackagersNot Available
Dosage formsNot Available
PricesNot Available
PatentsNot Available
Properties
StateSolid
Experimental PropertiesNot Available
Predicted Properties
PropertyValueSource
Water Solubility10.3 mg/mLALOGPS
logP-2.4ALOGPS
logP-2.4ChemAxon
logS-1.2ALOGPS
pKa (Strongest Acidic)4.65ChemAxon
pKa (Strongest Basic)10.21ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count2ChemAxon
Hydrogen Donor Count2ChemAxon
Polar Surface Area64.94 Å2ChemAxon
Rotatable Bond Count4ChemAxon
Refractivity41.35 m3·mol-1ChemAxon
Polarizability12.99 Å3ChemAxon
Number of Rings0ChemAxon
Bioavailability1ChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Predicted ADMET features
PropertyValueProbability
Human Intestinal Absorption-0.5106
Blood Brain Barrier+0.8999
Caco-2 permeable-0.5937
P-glycoprotein substrateNon-substrate0.685
P-glycoprotein inhibitor INon-inhibitor0.9851
P-glycoprotein inhibitor IINon-inhibitor0.934
Renal organic cation transporterNon-inhibitor0.8262
CYP450 2C9 substrateNon-substrate0.8415
CYP450 2D6 substrateNon-substrate0.784
CYP450 3A4 substrateNon-substrate0.7554
CYP450 1A2 substrateNon-inhibitor0.8954
CYP450 2C9 inhibitorNon-inhibitor0.9457
CYP450 2D6 inhibitorNon-inhibitor0.963
CYP450 2C19 inhibitorNon-inhibitor0.971
CYP450 3A4 inhibitorNon-inhibitor0.9685
CYP450 inhibitory promiscuityLow CYP Inhibitory Promiscuity0.9699
Ames testNon AMES toxic0.8906
CarcinogenicityNon-carcinogens0.7916
BiodegradationReady biodegradable0.9777
Rat acute toxicity1.6375 LD50, mol/kg Not applicable
hERG inhibition (predictor I)Weak inhibitor0.8415
hERG inhibition (predictor II)Non-inhibitor0.9014
ADMET data is predicted using admetSAR, a free tool for evaluating chemical ADMET properties. (23092397 )
Spectra
Mass Spec (NIST)Not Available
SpectraNot Available
Taxonomy
DescriptionThis compound belongs to the class of chemical entities known as delta amino acids and derivatives. These are compounds containing a carboxylic acid group and an amino group at the C5 carbon atom.
KingdomChemical entities
Super ClassOrganic compounds
ClassOrganic acids and derivatives
Sub ClassCarboxylic acids and derivatives
Direct ParentDelta amino acids and derivatives
Alternative ParentsStraight chain fatty acids / Amino acids / Monocarboxylic acids and derivatives / Carboxylic acids / Organopnictogen compounds / Organic oxides / Monoalkylamines / Hydrocarbon derivatives / Carbonyl compounds / Organic cations
SubstituentsDelta amino acid or derivatives / Straight chain fatty acid / Fatty acid / Fatty acyl / Amino acid / Monocarboxylic acid or derivatives / Carboxylic acid / Hydrocarbon derivative / Organic oxide / Organopnictogen compound
Molecular FrameworkAliphatic acyclic compounds
External DescriptorsNot Available

Targets

Kind
Protein
Organism
Human
Pharmacological action
unknown
General Function:
Glycine amidinotransferase activity
Specific Function:
Catalyzes the biosynthesis of guanidinoacetate, the immediate precursor of creatine. Creatine plays a vital role in energy metabolism in muscle tissues. May play a role in embryonic and central nervous system development. May be involved in the response to heart failure by elevating local creatine synthesis.
Gene Name:
GATM
Uniprot ID:
P50440
Uniprot Name:
Glycine amidinotransferase, mitochondrial
Molecular Weight:
48455.01 Da
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:17139284 ]
  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:17016423 ]
Kind
Protein
Organism
Human
Pharmacological action
unknown
General Function:
Zinc ion binding
Specific Function:
Catalyzes an early step in the biosynthesis of tetrapyrroles. Binds two molecules of 5-aminolevulinate per subunit, each at a distinct site, and catalyzes their condensation to form porphobilinogen.
Gene Name:
ALAD
Uniprot ID:
P13716
Uniprot Name:
Delta-aminolevulinic acid dehydratase
Molecular Weight:
36294.485 Da
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:17139284 ]
  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:17016423 ]
  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:10592235 ]
Drug created on June 13, 2005 07:24 / Updated on July 18, 2017 17:05