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Identification
Name2,3-Didehydroalanine
Accession NumberDB02688  (EXPT01186)
TypeSmall Molecule
GroupsExperimental
DescriptionNot Available
Structure
Thumb
SynonymsNot Available
Prescription ProductsNot Available
Generic Prescription ProductsNot Available
Over the Counter ProductsNot Available
International BrandsNot Available
Brand mixturesNot Available
SaltsNot Available
CategoriesNot Available
CAS number1948-56-7
WeightAverage: 87.0773
Monoisotopic: 87.032028409
Chemical FormulaC3H5NO2
InChI KeyUQBOJOOOTLPNST-UHFFFAOYSA-N
InChI
InChI=1S/C3H5NO2/c1-2(4)3(5)6/h1,4H2,(H,5,6)
IUPAC Name
2-aminoprop-2-enoic acid
SMILES
NC(=C)C(O)=O
Taxonomy
DescriptionThis compound belongs to the class of organic compounds known as alpha amino acids. These are amino acids in which the amino group is attached to the carbon atom immediately adjacent to the carboxylate group (alpha carbon).
KingdomOrganic compounds
Super ClassOrganic acids and derivatives
ClassCarboxylic acids and derivatives
Sub ClassAmino acids, peptides, and analogues
Direct ParentAlpha amino acids
Alternative Parents
Substituents
  • Alpha-amino acid
  • Monocarboxylic acid or derivatives
  • Enamine
  • Carboxylic acid
  • Hydrocarbon derivative
  • Organooxygen compound
  • Organonitrogen compound
  • Carbonyl group
  • Amine
  • Aliphatic acyclic compound
Molecular FrameworkAliphatic acyclic compounds
External Descriptors
Pharmacology
IndicationNot Available
PharmacodynamicsNot Available
Mechanism of actionNot Available
AbsorptionNot Available
Volume of distributionNot Available
Protein bindingNot Available
Metabolism
Route of eliminationNot Available
Half lifeNot Available
ClearanceNot Available
ToxicityNot Available
Affected organismsNot Available
Pathways
PathwayCategorySMPDB ID
Thyroid hormone synthesisMetabolicSMP00716
SNP Mediated EffectsNot Available
SNP Mediated Adverse Drug ReactionsNot Available
ADMET
Predicted ADMET features
PropertyValueProbability
Human Intestinal Absorption+0.8886
Blood Brain Barrier-0.5318
Caco-2 permeable-0.6826
P-glycoprotein substrateNon-substrate0.7919
P-glycoprotein inhibitor INon-inhibitor0.967
P-glycoprotein inhibitor IINon-inhibitor0.9938
Renal organic cation transporterNon-inhibitor0.9568
CYP450 2C9 substrateNon-substrate0.8618
CYP450 2D6 substrateNon-substrate0.8772
CYP450 3A4 substrateNon-substrate0.7836
CYP450 1A2 substrateNon-inhibitor0.8905
CYP450 2C9 substrateNon-inhibitor0.8817
CYP450 2D6 substrateNon-inhibitor0.9378
CYP450 2C19 substrateNon-inhibitor0.9157
CYP450 3A4 substrateNon-inhibitor0.8251
CYP450 inhibitory promiscuityLow CYP Inhibitory Promiscuity0.9674
Ames testNon AMES toxic0.866
CarcinogenicityNon-carcinogens0.6376
BiodegradationReady biodegradable0.6981
Rat acute toxicity1.8325 LD50, mol/kg Not applicable
hERG inhibition (predictor I)Weak inhibitor0.9801
hERG inhibition (predictor II)Non-inhibitor0.9825
Pharmacoeconomics
ManufacturersNot Available
PackagersNot Available
Dosage formsNot Available
PricesNot Available
PatentsNot Available
Properties
StateSolid
Experimental PropertiesNot Available
Predicted Properties
PropertyValueSource
Water Solubility233.0 mg/mLALOGPS
logP-0.13ALOGPS
logP-2.9ChemAxon
logS0.43ALOGPS
pKa (Strongest Acidic)2.58ChemAxon
pKa (Strongest Basic)8.64ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count3ChemAxon
Hydrogen Donor Count2ChemAxon
Polar Surface Area63.32 Å2ChemAxon
Rotatable Bond Count1ChemAxon
Refractivity20.92 m3·mol-1ChemAxon
Polarizability7.72 Å3ChemAxon
Number of Rings0ChemAxon
Bioavailability1ChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleYesChemAxon
Spectra
Mass Spec (NIST)Not Available
SpectraMS/MS
References
Synthesis ReferenceNot Available
General ReferenceNot Available
External Links
ATC CodesNot Available
AHFS CodesNot Available
PDB Entries
FDA labelNot Available
MSDSNot Available
Interactions
Drug InteractionsNot Available
Food InteractionsNot Available

Targets

1. Lantibiotic mersacidin

Kind: protein

Organism: Bacillus sp. (strain HIL-Y85/54728)

Pharmacological action: unknown

Components

Name UniProt ID Details
Lantibiotic mersacidin P43683 Details
Comments
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Drug created on June 13, 2005 07:24 / Updated on September 16, 2013 17:18