N-Carbamoyl-L-Aspartate

Identification

Name
N-Carbamoyl-L-Aspartate
Accession Number
DB04252  (EXPT02310)
Type
Small Molecule
Groups
Experimental
Description
Not Available
Structure
Thumb
Synonyms
Not Available
External IDs
NSC-14983
Categories
Not Available
UNII
R2521024DK
CAS number
Not Available
Weight
Average: 176.1274
Monoisotopic: 176.043321376
Chemical Formula
C5H8N2O5
InChI Key
HLKXYZVTANABHZ-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[[email protected]@H](CC(O)=O)C(O)=O

Pharmacology

Indication
Not Available
Structured Indications
Not Available
Pharmacodynamics
Not Available
Mechanism of action
TargetActionsOrganism
UDihydroorotaseNot AvailableEscherichia coli (strain K12)
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
PathwayCategory
Canavan DiseaseDisease
MNGIE (Mitochondrial Neurogastrointestinal Encephalopathy)Disease
Pyrimidine MetabolismMetabolic
HypoacetylaspartiaDisease
Aspartate MetabolismMetabolic
Beta Ureidopropionase DeficiencyDisease
Dihydropyrimidinase DeficiencyDisease
UMP Synthase Deficiency (Orotic Aciduria)Disease
Pharmacogenomic Effects/ADRs
Not Available

Interactions

Drug Interactions
Not Available
Food Interactions
Not Available

References

General References
Not Available
External Links
Human Metabolome Database
HMDB00828
KEGG Compound
C00438
PubChem Compound
93072
PubChem Substance
46508886
ChemSpider
84022
ChEBI
15859
HET
NCD
PDB Entries
1j79 / 1r0c / 1xge / 2z24 / 2z25 / 2z26 / 2z27 / 2z28 / 2z29 / 2z2a
show 10 more

Clinical Trials

Clinical Trials
Not Available

Pharmacoeconomics

Manufacturers
Not Available
Packagers
Not Available
Dosage forms
Not Available
Prices
Not Available
Patents
Not Available

Properties

State
Solid
Experimental Properties
Not Available
Predicted Properties
PropertyValueSource
Water Solubility21.3 mg/mLALOGPS
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
Predicted ADMET features
PropertyValueProbability
Human Intestinal Absorption-0.889
Blood Brain Barrier+0.7569
Caco-2 permeable-0.8346
P-glycoprotein substrateNon-substrate0.7079
P-glycoprotein inhibitor INon-inhibitor0.971
P-glycoprotein inhibitor IINon-inhibitor0.993
Renal organic cation transporterNon-inhibitor0.9717
CYP450 2C9 substrateNon-substrate0.7191
CYP450 2D6 substrateNon-substrate0.8211
CYP450 3A4 substrateNon-substrate0.7788
CYP450 1A2 substrateNon-inhibitor0.9464
CYP450 2C9 inhibitorNon-inhibitor0.9405
CYP450 2D6 inhibitorNon-inhibitor0.9476
CYP450 2C19 inhibitorNon-inhibitor0.9543
CYP450 3A4 inhibitorNon-inhibitor0.8822
CYP450 inhibitory promiscuityLow CYP Inhibitory Promiscuity0.9936
Ames testNon AMES toxic0.8323
CarcinogenicityNon-carcinogens0.9212
BiodegradationReady biodegradable0.8633
Rat acute toxicity1.4895 LD50, mol/kg Not applicable
hERG inhibition (predictor I)Weak inhibitor0.9849
hERG inhibition (predictor II)Non-inhibitor0.9794
ADMET data is predicted using admetSAR, a free tool for evaluating chemical ADMET properties. (23092397)

Spectra

Mass Spec (NIST)
Not Available
Spectra
SpectrumSpectrum TypeSplash Key
GC-MS Spectrum - GC-MS (4 TMS)GC-MSsplash10-0f89-3940000000-f6b458a8d8c1bb66550a
GC-MS Spectrum - GC-MS (3 TMS)GC-MSsplash10-03di-1910000000-8a8dd39c35aa7c99f81a
Predicted GC-MS Spectrum - GC-MSPredicted GC-MSNot Available
GC-MS Spectrum - EI-BGC-MSsplash10-03di-0920000000-cdbae9a5c80fb0023f8e
GC-MS Spectrum - GC-MSGC-MSsplash10-0f89-3940000000-f6b458a8d8c1bb66550a
GC-MS Spectrum - GC-MSGC-MSsplash10-03di-1910000000-8a8dd39c35aa7c99f81a
MS/MS Spectrum - Quattro_QQQ 10V, Positive (Annotated)LC-MS/MSsplash10-001i-2900000000-8579bc85efea27463b1a
MS/MS Spectrum - Quattro_QQQ 25V, Positive (Annotated)LC-MS/MSsplash10-00di-9000000000-bfd715a5dec069d32aea
MS/MS Spectrum - Quattro_QQQ 40V, Positive (Annotated)LC-MS/MSsplash10-00di-9000000000-17769f0943f627a57c64
LC-MS/MS Spectrum - LC-ESI-QQ (API3000, Applied Biosystems) 10V, NegativeLC-MS/MSsplash10-0059-0900000000-d1e136c596eda61fdad6
LC-MS/MS Spectrum - LC-ESI-QQ (API3000, Applied Biosystems) 20V, NegativeLC-MS/MSsplash10-001i-1900000000-d9c4b6edb79ec7db500c
LC-MS/MS Spectrum - LC-ESI-QQ (API3000, Applied Biosystems) 30V, NegativeLC-MS/MSsplash10-000i-9500000000-8a0f02bbd32fdd0af067
LC-MS/MS Spectrum - LC-ESI-QQ (API3000, Applied Biosystems) 40V, NegativeLC-MS/MSsplash10-000i-9100000000-c1e7be64cc9ef25c1291
LC-MS/MS Spectrum - LC-ESI-QQ (API3000, Applied Biosystems) 50V, NegativeLC-MS/MSsplash10-0006-9000000000-d90115a5ff29ff776135
Predicted MS/MS Spectrum - 10V, Positive (Annotated)Predicted LC-MS/MSNot Available
Predicted MS/MS Spectrum - 20V, Positive (Annotated)Predicted LC-MS/MSNot Available
Predicted MS/MS Spectrum - 40V, Positive (Annotated)Predicted LC-MS/MSNot Available
Predicted MS/MS Spectrum - 10V, Negative (Annotated)Predicted LC-MS/MSNot Available
Predicted MS/MS Spectrum - 20V, Negative (Annotated)Predicted LC-MS/MSNot Available
Predicted MS/MS Spectrum - 40V, Negative (Annotated)Predicted LC-MS/MSNot Available
LC-MS/MS Spectrum - LC-ESI-QQ , negativeLC-MS/MSsplash10-0059-0900000000-d1e136c596eda61fdad6
LC-MS/MS Spectrum - LC-ESI-QQ , negativeLC-MS/MSsplash10-001i-1900000000-d9c4b6edb79ec7db500c
LC-MS/MS Spectrum - LC-ESI-QQ , negativeLC-MS/MSsplash10-000i-9500000000-ec02387ba0107a9f05cb
LC-MS/MS Spectrum - LC-ESI-QQ , negativeLC-MS/MSsplash10-000i-9100000000-c1e7be64cc9ef25c1291
LC-MS/MS Spectrum - LC-ESI-QQ , negativeLC-MS/MSsplash10-0006-9000000000-d90115a5ff29ff776135
1H NMR Spectrum1D NMRNot Applicable
[1H,13C] 2D NMR Spectrum2D NMRNot Applicable

Taxonomy

Description
This compound belongs to the class of organic compounds known as aspartic acid and derivatives. These are compounds containing an aspartic acid or a derivative thereof resulting from reaction of aspartic acid at the amino group or the carboxy group, or from the replacement of any hydrogen of glycine by a heteroatom.
Kingdom
Organic compounds
Super Class
Organic acids and derivatives
Class
Carboxylic acids and derivatives
Sub Class
Amino acids, peptides, and analogues
Direct Parent
Aspartic acid and derivatives
Alternative Parents
Fatty acids and conjugates / Dicarboxylic acids and derivatives / Isoureas / Carboxylic acids / Carboximidamides / Organopnictogen compounds / Organic oxides / Imines / Hydrocarbon derivatives / Carbonyl compounds
Substituents
Aspartic acid or derivatives / Dicarboxylic acid or derivatives / Fatty acid / Isourea / Carboximidamide / Carboxylic acid / Carboximidic acid derivative / Organic oxide / Organic nitrogen compound / Hydrocarbon derivative
Molecular Framework
Aliphatic acyclic compounds
External Descriptors
L-aspartic acid derivative, N-carbamoyl-L-amino acid, N-carbamoylaspartic acid (CHEBI:15859)

Targets

Kind
Protein
Organism
Escherichia coli (strain K12)
Pharmacological action
Unknown
General Function
Zinc ion binding
Specific Function
Not Available
Gene Name
pyrC
Uniprot ID
P05020
Uniprot Name
Dihydroorotase
Molecular Weight
38827.045 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]

Drug created on June 13, 2005 07:24 / Updated on November 09, 2017 03:39