NAV

N~2~-Succinylornithine

Identification

Generic Name
N~2~-Succinylornithine
DrugBank Accession Number
DB03582
Background

Not Available

Type
Small Molecule
Groups
Experimental
Structure
3D
Similar Structures
Weight
Average: 232.2337
Monoisotopic: 232.105921632
Chemical Formula
C9H16N2O5
Synonyms
Not Available
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Pharmacology

Indication

Not Available

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Pharmacodynamics

Not Available

Mechanism of action
TargetActionsOrganism
UN-succinylarginine dihydrolaseNot 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

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-acyl-alpha amino acids. These are compounds containing an alpha amino acid which bears an acyl 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-acyl-alpha amino acids
Alternative Parents
Fatty acids and conjugates / Dicarboxylic acids and derivatives / Amino acids / Propargyl-type 1,3-dipolar organic compounds / Carboxylic acids / Carboximidic acids / Organopnictogen compounds / Organic oxides / Monoalkylamines / Hydrocarbon derivatives
show 1 more
Substituents
Aliphatic acyclic compound / Amine / Amino acid / Carbonyl group / Carboximidic acid / Carboximidic acid derivative / Carboxylic acid / Dicarboxylic acid or derivatives / Fatty acid / Hydrocarbon derivative
show 11 more
Molecular Framework
Aliphatic acyclic compounds
External Descriptors
N2-acyl-L-ornithine (CHEBI:27574)
Affected organisms
Not Available

Chemical Identifiers

UNII
Not Available
CAS number
Not Available
InChI Key
VWXQFHJBQHTHMK-LURJTMIESA-N
InChI
InChI=1S/C9H16N2O5/c10-5-1-2-6(9(15)16)11-7(12)3-4-8(13)14/h6H,1-5,10H2,(H,11,12)(H,13,14)(H,15,16)/t6-/m0/s1
IUPAC Name
(2S)-5-amino-2-(3-carboxypropanamido)pentanoic acid
SMILES
NCCC[C@H](NC(=O)CCC(O)=O)C(O)=O

References

General References
Not Available
Human Metabolome Database
HMDB0001199
KEGG Compound
C03415
PubChem Compound
127370
PubChem Substance
46507657
ChemSpider
113025
ChEBI
27574
PDBe Ligand
SUO
PDB Entries
1ynh / 4add

Clinical Trials

Clinical Trials
PhaseStatusPurposeConditionsCount

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 Solubility19.3 mg/mLALOGPS
logP-3.4ALOGPS
logP-4.1Chemaxon
logS-1.1ALOGPS
pKa (Strongest Acidic)3.32Chemaxon
pKa (Strongest Basic)9.9Chemaxon
Physiological Charge-1Chemaxon
Hydrogen Acceptor Count6Chemaxon
Hydrogen Donor Count4Chemaxon
Polar Surface Area129.72 Å2Chemaxon
Rotatable Bond Count8Chemaxon
Refractivity53.55 m3·mol-1Chemaxon
Polarizability22.77 Å3Chemaxon
Number of Rings0Chemaxon
Bioavailability1Chemaxon
Rule of FiveYesChemaxon
Ghose FilterNoChemaxon
Veber's RuleNoChemaxon
MDDR-like RuleNoChemaxon
Predicted ADMET Features
PropertyValueProbability
Human Intestinal Absorption-0.6013
Blood Brain Barrier+0.9148
Caco-2 permeable-0.867
P-glycoprotein substrateNon-substrate0.6797
P-glycoprotein inhibitor INon-inhibitor0.9554
P-glycoprotein inhibitor IINon-inhibitor0.9791
Renal organic cation transporterNon-inhibitor0.9384
CYP450 2C9 substrateNon-substrate0.8703
CYP450 2D6 substrateNon-substrate0.8286
CYP450 3A4 substrateNon-substrate0.7327
CYP450 1A2 substrateNon-inhibitor0.9699
CYP450 2C9 inhibitorNon-inhibitor0.9608
CYP450 2D6 inhibitorNon-inhibitor0.9619
CYP450 2C19 inhibitorNon-inhibitor0.9533
CYP450 3A4 inhibitorNon-inhibitor0.9115
CYP450 inhibitory promiscuityLow CYP Inhibitory Promiscuity0.9959
Ames testNon AMES toxic0.6345
CarcinogenicityNon-carcinogens0.9229
BiodegradationReady biodegradable0.9245
Rat acute toxicity1.2995 LD50, mol/kg Not applicable
hERG inhibition (predictor I)Weak inhibitor0.9918
hERG inhibition (predictor II)Non-inhibitor0.971
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-MSsplash10-0ff0-9610000000-1af67530deea92b41b8f
Predicted MS/MS Spectrum - 10V, Positive (Annotated)Predicted LC-MS/MSsplash10-00lr-1940000000-0db398bbc0b04e4810ef
Predicted MS/MS Spectrum - 10V, Negative (Annotated)Predicted LC-MS/MSsplash10-003r-1950000000-ad6a49b28d145f213b25
Predicted MS/MS Spectrum - 20V, Negative (Annotated)Predicted LC-MS/MSsplash10-01ur-1900000000-c14c6e8547f95451f30e
Predicted MS/MS Spectrum - 20V, Positive (Annotated)Predicted LC-MS/MSsplash10-00kr-9700000000-bace60e484ddb222afa0
Predicted MS/MS Spectrum - 40V, Positive (Annotated)Predicted LC-MS/MSsplash10-000i-9100000000-493a65571d59e17c6da2
Predicted MS/MS Spectrum - 40V, Negative (Annotated)Predicted LC-MS/MSsplash10-01po-9300000000-bb0bbe03176af00108d8
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]-163.3828457
predicted
DarkChem Lite v0.1.0
[M-H]-146.21031
predicted
DeepCCS 1.0 (2019)
[M+H]+163.4253457
predicted
DarkChem Lite v0.1.0
[M+H]+148.56831
predicted
DeepCCS 1.0 (2019)
[M+Na]+163.0883457
predicted
DarkChem Lite v0.1.0
[M+Na]+156.73695
predicted
DeepCCS 1.0 (2019)

Targets

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Details1. N-succinylarginine dihydrolase
Kind
Protein
Organism
Escherichia coli (strain K12)
Pharmacological action
Unknown
General Function
N-succinylarginine dihydrolase activity
Specific Function
Catalyzes the hydrolysis of N(2)-succinylarginine into N(2)-succinylornithine, ammonia and CO(2).
Gene Name
astB
Uniprot ID
P76216
Uniprot Name
N-succinylarginine dihydrolase
Molecular Weight
49298.18 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