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N-Carbamoyl-Alanine

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Identification

Generic Name
N-Carbamoyl-Alanine
DrugBank Accession Number
DB04048
Background

Not Available

Type
Small Molecule
Groups
Experimental
Structure
3D
Similar Structures
Weight
Average: 132.1179
Monoisotopic: 132.053492132
Chemical Formula
C4H8N2O3
Synonyms
Not Available
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Pharmacology

Indication

Not Available

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Contraindications & Blackbox Warnings
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Pharmacodynamics

Not Available

Mechanism of action
TargetActionsOrganism
UPeroxiredoxin-2Not AvailableHumans
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

Adverse Effects
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Toxicity

Not Available

Pathways
Not Available
Pharmacogenomic Effects/ADRs
Not Available

Interactions

Drug Interactions
This information should not be interpreted without the help of a healthcare provider. If you believe you are experiencing an interaction, contact a healthcare provider immediately. The absence of an interaction does not necessarily mean no interactions exist.
Not Available
Food Interactions
Not Available

Categories

Drug Categories
Not Available
Chemical TaxonomyProvided by Classyfire
Description
This compound belongs to the class of organic compounds known as n-carbamoyl-alpha amino acids. These are compounds containing an alpha amino acid which bears an carbamoyl group at its terminal nitrogen atom.
Kingdom
Organic compounds
Super Class
Organic acids and derivatives
Class
Carboxylic acids and derivatives
Sub Class
Amino acids, peptides, and analogues
Direct Parent
N-carbamoyl-alpha amino acids
Alternative Parents
Alanine and derivatives / Ureas / Monocarboxylic acids and derivatives / Carboxylic acids / Organopnictogen compounds / Organonitrogen compounds / Organic oxides / Hydrocarbon derivatives / Carbonyl compounds
Substituents
Alanine or derivatives / Aliphatic acyclic compound / Carbonic acid derivative / Carbonyl group / Carboxylic acid / Hydrocarbon derivative / Monocarboxylic acid or derivatives / N-carbamoyl-alpha-amino acid / Organic nitrogen compound / Organic oxide
Molecular Framework
Aliphatic acyclic compounds
External Descriptors
Not Available
Affected organisms
Not Available

Chemical Identifiers

UNII
Not Available
CAS number
Not Available
InChI Key
LUSWEUMSEVLFEQ-UWTATZPHSA-N
InChI
InChI=1S/C4H8N2O3/c1-2(3(7)8)6-4(5)9/h2H,1H3,(H,7,8)(H3,5,6,9)/t2-/m1/s1
IUPAC Name
(2R)-2-(carbamoylamino)propanoic acid
SMILES
C[C@@H](NC(N)=O)C(O)=O

References

General References
Not Available
PubChem Compound
1535935
PubChem Substance
46506262
ChemSpider
1258079
ZINC
ZINC000082071078
PDBe Ligand
NCB
PDB Entries
1qmv

Clinical Trials

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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 Solubility59.0 mg/mLALOGPS
logP-1.2ALOGPS
logP-1.1Chemaxon
logS-0.35ALOGPS
pKa (Strongest Acidic)3.77Chemaxon
pKa (Strongest Basic)-2.6Chemaxon
Physiological Charge-1Chemaxon
Hydrogen Acceptor Count3Chemaxon
Hydrogen Donor Count3Chemaxon
Polar Surface Area92.42 Å2Chemaxon
Rotatable Bond Count2Chemaxon
Refractivity28.62 m3·mol-1Chemaxon
Polarizability11.87 Å3Chemaxon
Number of Rings0Chemaxon
Bioavailability1Chemaxon
Rule of FiveYesChemaxon
Ghose FilterNoChemaxon
Veber's RuleNoChemaxon
MDDR-like RuleNoChemaxon
Predicted ADMET Features
PropertyValueProbability
Human Intestinal Absorption+0.7779
Blood Brain Barrier+0.8535
Caco-2 permeable-0.8865
P-glycoprotein substrateNon-substrate0.7626
P-glycoprotein inhibitor INon-inhibitor0.9856
P-glycoprotein inhibitor IINon-inhibitor0.9961
Renal organic cation transporterNon-inhibitor0.9784
CYP450 2C9 substrateNon-substrate0.7001
CYP450 2D6 substrateNon-substrate0.8356
CYP450 3A4 substrateNon-substrate0.8366
CYP450 1A2 substrateNon-inhibitor0.9616
CYP450 2C9 inhibitorNon-inhibitor0.9184
CYP450 2D6 inhibitorNon-inhibitor0.9667
CYP450 2C19 inhibitorNon-inhibitor0.964
CYP450 3A4 inhibitorNon-inhibitor0.9117
CYP450 inhibitory promiscuityLow CYP Inhibitory Promiscuity0.9965
Ames testNon AMES toxic0.8835
CarcinogenicityNon-carcinogens0.7595
BiodegradationReady biodegradable0.7359
Rat acute toxicity1.1337 LD50, mol/kg Not applicable
hERG inhibition (predictor I)Weak inhibitor0.9906
hERG inhibition (predictor II)Non-inhibitor0.9888
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
Predicted GC-MS Spectrum - GC-MSPredicted GC-MSsplash10-0006-9000000000-3ec86e489c7e370fe611
Predicted MS/MS Spectrum - 10V, Positive (Annotated)Predicted LC-MS/MSsplash10-000f-9000000000-62d29a4b79bfa3c4e2a9
Predicted MS/MS Spectrum - 10V, Negative (Annotated)Predicted LC-MS/MSsplash10-000i-9000000000-3e28b62a49cf0149cb64
Predicted MS/MS Spectrum - 20V, Positive (Annotated)Predicted LC-MS/MSsplash10-0006-9000000000-4db43d6a1d54d7859f3f
Predicted MS/MS Spectrum - 20V, Negative (Annotated)Predicted LC-MS/MSsplash10-000l-9000000000-1c13ed90de1161f2bc3f
Predicted MS/MS Spectrum - 40V, Positive (Annotated)Predicted LC-MS/MSsplash10-0006-9000000000-41f6fe442d4065f81bc6
Predicted MS/MS Spectrum - 40V, Negative (Annotated)Predicted LC-MS/MSsplash10-0006-9000000000-81fefd3c67603c252f87
Predicted 1H NMR Spectrum1D NMRNot Applicable
Predicted 13C NMR Spectrum1D NMRNot Applicable
Chromatographic Properties
Collision Cross Sections (CCS)
AdductCCS Value (Å2)Source typeSource
[M-H]-119.43416
predicted
DeepCCS 1.0 (2019)
[M+H]+123.30029
predicted
DeepCCS 1.0 (2019)
[M+Na]+132.22908
predicted
DeepCCS 1.0 (2019)

Targets

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Details1. Peroxiredoxin-2
Kind
Protein
Organism
Humans
Pharmacological action
Unknown
General Function
Thiol-specific peroxidase that catalyzes the reduction of hydrogen peroxide and organic hydroperoxides to water and alcohols, respectively. Plays a role in cell protection against oxidative stress by detoxifying peroxides and as sensor of hydrogen peroxide-mediated signaling events. Might participate in the signaling cascades of growth factors and tumor necrosis factor-alpha by regulating the intracellular concentrations of H(2)O(2)
Specific Function
Antioxidant activity
Gene Name
PRDX2
Uniprot ID
P32119
Uniprot Name
Peroxiredoxin-2
Molecular Weight
21891.725 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. [Article]
  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. [Article]

Drug created at June 13, 2005 13:24 / Updated at June 12, 2020 16:52