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Identification
NameN-Carbamoyl-L-Aspartate
Accession NumberDB04252  (EXPT02310)
TypeSmall Molecule
GroupsExperimental
DescriptionNot Available
Structure
Thumb
SynonymsNot Available
SaltsNot Available
Brand namesNot Available
Brand mixturesNot Available
CategoriesNot Available
CAS numberNot Available
WeightAverage: 176.1274
Monoisotopic: 176.043321376
Chemical FormulaC5H8N2O5
InChI KeyHLKXYZVTANABHZ-REOHCLBHSA-N
InChI
InChI=1S/C5H8N2O5/c6-5(12)7-2(4(10)11)1-3(8)9/h2H,1H2,(H,8,9)(H,10,11)(H3,6,7,12)/t2-/m0/s1
IUPAC Name
(2S)-2-(carbamoylamino)butanedioic acid
SMILES
NC(=O)N[C@@H](CC(O)=O)C(O)=O
Mass SpecNot Available
Taxonomy
KingdomOrganic Compounds
SuperclassOrganic Acids and Derivatives
ClassCarboxylic Acids and Derivatives
SubclassAmino Acids, Peptides, and Analogues
Direct parentN-carbamoyl-alpha Amino Acids
Alternative parentsAmino Fatty Acids; Dicarboxylic Acids and Derivatives; Polyols; Polyamines; Carboxylic Acids; Enolates
Substituentssuccinic_acid; dicarboxylic acid derivative; polyol; carboxylic acid; enolate; polyamine; amine; alcohol; organonitrogen compound
Classification descriptionThis compound belongs to the n-carbamoyl-alpha amino acids.
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 - 0.889
Blood Brain Barrier + 0.7569
Caco-2 permeable - 0.8346
P-glycoprotein substrate Non-substrate 0.7079
P-glycoprotein inhibitor I Non-inhibitor 0.971
P-glycoprotein inhibitor II Non-inhibitor 0.993
Renal organic cation transporter Non-inhibitor 0.9717
CYP450 2C9 substrate Non-substrate 0.7191
CYP450 2D6 substrate Non-substrate 0.8211
CYP450 3A4 substrate Non-substrate 0.7788
CYP450 1A2 substrate Non-inhibitor 0.9464
CYP450 2C9 substrate Non-inhibitor 0.9405
CYP450 2D6 substrate Non-inhibitor 0.9476
CYP450 2C19 substrate Non-inhibitor 0.9543
CYP450 3A4 substrate Non-inhibitor 0.8822
CYP450 inhibitory promiscuity Low CYP Inhibitory Promiscuity 0.9936
Ames test Non AMES toxic 0.8323
Carcinogenicity Non-carcinogens 0.9212
Biodegradation Ready biodegradable 0.8633
Rat acute toxicity 1.4895 LD50, mol/kg Not applicable
hERG inhibition (predictor I) Weak inhibitor 0.9849
hERG inhibition (predictor II) Non-inhibitor 0.9794
Pharmacoeconomics
ManufacturersNot Available
PackagersNot Available
Dosage formsNot Available
PricesNot Available
PatentsNot Available
Properties
Statesolid
Experimental PropertiesNot Available
Predicted Properties
PropertyValueSource
Water Solubility21.3ALOGPS
logP-1.1ALOGPS
logP-1.7ChemAxon
logS-0.92ALOGPS
pKa (Strongest Acidic)3.33ChemAxon
pKa (Strongest Basic)-2.6ChemAxon
Physiological Charge-2ChemAxon
Hydrogen Acceptor Count5ChemAxon
Hydrogen Donor Count4ChemAxon
Polar Surface Area129.72 Å2ChemAxon
Rotatable Bond Count4ChemAxon
Refractivity34.65 m3·mol-1ChemAxon
Polarizability14.72 Å3ChemAxon
Number of Rings0ChemAxon
Bioavailability1ChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Spectra
SpectraGC-MSMS/MSLC-MS1D NMR2D NMR
References
Synthesis ReferenceNot Available
General ReferenceNot Available
External Links
ResourceLink
KEGG CompoundC00438
PubChem Compound93072
PubChem Substance46508886
ChEBI15859
ChEMBL
HETNCD
ATC CodesNot Available
AHFS CodesNot Available
PDB Entries
FDA labelNot Available
MSDSNot Available
Interactions
Drug InteractionsNot Available
Food InteractionsNot Available

Targets

1. Dihydroorotase

Kind: protein

Organism: Escherichia coli (strain K12)

Pharmacological action: unknown

Components

Name UniProt ID Details
Dihydroorotase P05020 Details

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

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Drug created on June 13, 2005 07:24 / Updated on September 16, 2013 17:24