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Identification
Name2,3-Didehydroalanine
Accession NumberDB02688  (EXPT01186)
Typesmall molecule
Groupsexperimental
DescriptionNot Available
Structure
Thumb
SynonymsNot Available
SaltsNot Available
Brand namesNot Available
Brand mixturesNot 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
Mass SpecNot Available
Taxonomy
KingdomOrganic Compounds
SuperclassOrganic Acids and Derivatives
ClassCarboxylic Acids and Derivatives
SubclassAmino Acids, Peptides, and Analogues
Direct parentAlpha Amino Acids and Derivatives
Alternative parentsEnones; Enolates; Polyamines; Enamines; Carboxylic Acids
Substituentsenone; enolate; enamine; carboxylic acid; polyamine; amine; organonitrogen compound
Classification descriptionThis compound belongs to the alpha amino acids and derivatives. These are amino acids in which the amino group is attached to the carbon atom immediately adjacent to the carboxylate group (alpha carbon), or a derivative thereof.
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
PathwaysNot Available
SNP Mediated EffectsNot Available
SNP Mediated Adverse Drug ReactionsNot Available
ADMET
Predicted ADMET features
Property Value Probability
Human Intestinal Absorption + 0.8886
Blood Brain Barrier - 0.5318
Caco-2 permeable - 0.6826
P-glycoprotein substrate Non-substrate 0.7919
P-glycoprotein inhibitor I Non-inhibitor 0.967
P-glycoprotein inhibitor II Non-inhibitor 0.9938
Renal organic cation transporter Non-inhibitor 0.9568
CYP450 2C9 substrate Non-substrate 0.8618
CYP450 2D6 substrate Non-substrate 0.8772
CYP450 3A4 substrate Non-substrate 0.7836
CYP450 1A2 substrate Non-inhibitor 0.8905
CYP450 2C9 substrate Non-inhibitor 0.8817
CYP450 2D6 substrate Non-inhibitor 0.9378
CYP450 2C19 substrate Non-inhibitor 0.9157
CYP450 3A4 substrate Non-inhibitor 0.8251
CYP450 inhibitory promiscuity Low CYP Inhibitory Promiscuity 0.9674
Ames test Non AMES toxic 0.866
Carcinogenicity Non-carcinogens 0.6376
Biodegradation Ready biodegradable 0.6981
Rat acute toxicity 1.8325 LD50, mol/kg Not applicable
hERG inhibition (predictor I) Weak inhibitor 0.9801
hERG inhibition (predictor II) Non-inhibitor 0.9825
Pharmacoeconomics
ManufacturersNot Available
PackagersNot Available
Dosage formsNot Available
PricesNot Available
PatentsNot Available
Properties
Statesolid
Experimental PropertiesNot Available
Predicted Properties
PropertyValueSource
water solubility2.33e+02 g/lALOGPS
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 area63.32ChemAxon
rotatable bond count1ChemAxon
refractivity20.92ChemAxon
polarizability7.72ChemAxon
number of rings0ChemAxon
bioavailability1ChemAxon
rule of fiveYesChemAxon
Ghose filterNoChemAxon
Veber's ruleNoChemAxon
MDDR-like ruleNoChemAxon
Spectra
SpectraNot Available
References
Synthesis ReferenceNot Available
General ReferenceNot Available
External Links
ResourceLink
KEGG CompoundC02218
PubChem Compound123991
PubChem Substance46509183
ChemSpider110510
ChEBI17123
ChEMBL
HETDHA
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