NAV

Ndelta-(N'-Sulphodiaminophosphinyl)-L-Ornithine

Identification

Generic Name
Ndelta-(N'-Sulphodiaminophosphinyl)-L-Ornithine
DrugBank Accession Number
DB02965
Background

Not Available

Type
Small Molecule
Groups
Experimental
Structure
3D
Similar Structures
Weight
Average: 290.235
Monoisotopic: 290.044991434
Chemical Formula
C5H15N4O6PS
Synonyms
Not Available
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Pharmacology

Indication

Not Available

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Pharmacodynamics

Not Available

Mechanism of action
TargetActionsOrganism
UOrnithine carbamoyltransferase chain INot 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 l-alpha-amino acids. These are alpha amino acids which have the L-configuration of the alpha-carbon atom.
Kingdom
Organic compounds
Super Class
Organic acids and derivatives
Class
Carboxylic acids and derivatives
Sub Class
Amino acids, peptides, and analogues
Direct Parent
L-alpha-amino acids
Alternative Parents
Organic phosphoramides / Fatty acids and conjugates / Organic sulfuric acids and derivatives / Amino acids / Monocarboxylic acids and derivatives / Carboxylic acids / Organic oxides / Monoalkylamines / Hydrocarbon derivatives / Carbonyl compounds
Substituents
Aliphatic acyclic compound / Amine / Amino acid / Carbonyl group / Carboxylic acid / Fatty acid / Hydrocarbon derivative / L-alpha-amino acid / Monocarboxylic acid or derivatives / Organic nitrogen compound
Molecular Framework
Aliphatic acyclic compounds
External Descriptors
Not Available
Affected organisms
Not Available

Chemical Identifiers

UNII
Not Available
CAS number
Not Available
InChI Key
MDGVOXPIIICZEK-FOIQGAMDSA-N
InChI
InChI=1S/C5H15N4O6PS/c6-4(5(10)11)2-1-3-8-16(7,12)9-17(13,14)15/h4H,1-3,6H2,(H,10,11)(H,13,14,15)(H4,7,8,9,12)/t4-,16+/m0/s1
IUPAC Name
(2S)-2-amino-5-{[(R)-amino(sulfoamino)phosphoryl]amino}pentanoic acid
SMILES
[H][C@](N)(CCCN[P@@](N)(=O)NS(O)(=O)=O)C(O)=O

References

General References
Not Available
PubChem Compound
9543429
PubChem Substance
46508926
ChemSpider
7822395
PDBe Ligand
PSQ
PDB Entries
1duv

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 Solubility5.55 mg/mLALOGPS
logP-1.8ALOGPS
logP-4.5Chemaxon
logS-1.7ALOGPS
pKa (Strongest Acidic)-1Chemaxon
pKa (Strongest Basic)9.5Chemaxon
Physiological Charge-1Chemaxon
Hydrogen Acceptor Count9Chemaxon
Hydrogen Donor Count6Chemaxon
Polar Surface Area184.84 Å2Chemaxon
Rotatable Bond Count7Chemaxon
Refractivity57.85 m3·mol-1Chemaxon
Polarizability24.72 Å3Chemaxon
Number of Rings0Chemaxon
Bioavailability1Chemaxon
Rule of FiveNoChemaxon
Ghose FilterNoChemaxon
Veber's RuleNoChemaxon
MDDR-like RuleNoChemaxon
Predicted ADMET Features
PropertyValueProbability
Human Intestinal Absorption-0.6355
Blood Brain Barrier+0.5693
Caco-2 permeable-0.6375
P-glycoprotein substrateNon-substrate0.7346
P-glycoprotein inhibitor INon-inhibitor0.9426
P-glycoprotein inhibitor IINon-inhibitor0.9823
Renal organic cation transporterNon-inhibitor0.9572
CYP450 2C9 substrateNon-substrate0.8174
CYP450 2D6 substrateNon-substrate0.8103
CYP450 3A4 substrateNon-substrate0.7301
CYP450 1A2 substrateNon-inhibitor0.78
CYP450 2C9 inhibitorNon-inhibitor0.8114
CYP450 2D6 inhibitorNon-inhibitor0.9028
CYP450 2C19 inhibitorNon-inhibitor0.8083
CYP450 3A4 inhibitorNon-inhibitor0.9643
CYP450 inhibitory promiscuityLow CYP Inhibitory Promiscuity0.9942
Ames testNon AMES toxic0.5399
CarcinogenicityNon-carcinogens0.7522
BiodegradationReady biodegradable0.9653
Rat acute toxicity2.2250 LD50, mol/kg Not applicable
hERG inhibition (predictor I)Weak inhibitor0.8602
hERG inhibition (predictor II)Non-inhibitor0.918
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-MSsplash10-0a4i-4920000000-cf7373f7384fbde14a70
Predicted MS/MS Spectrum - 10V, Positive (Annotated)Predicted LC-MS/MSsplash10-006x-0190000000-5f1871fdf5de5eb2439d
Predicted MS/MS Spectrum - 10V, Negative (Annotated)Predicted LC-MS/MSsplash10-000i-0090000000-b2d3c01592c35966942a
Predicted MS/MS Spectrum - 20V, Negative (Annotated)Predicted LC-MS/MSsplash10-05fr-4920000000-a6bf081ea7da5012689b
Predicted MS/MS Spectrum - 20V, Positive (Annotated)Predicted LC-MS/MSsplash10-00dr-9100000000-9c53e0623dd7fede54e1
Predicted MS/MS Spectrum - 40V, Positive (Annotated)Predicted LC-MS/MSsplash10-000i-9300000000-b860edff2048bc63c186
Predicted MS/MS Spectrum - 40V, Negative (Annotated)Predicted LC-MS/MSsplash10-0002-9000000000-f062878e400578a7dcac
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]-153.72311
predicted
DeepCCS 1.0 (2019)
[M+H]+156.08113
predicted
DeepCCS 1.0 (2019)
[M+Na]+162.17427
predicted
DeepCCS 1.0 (2019)

Targets

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Details1. Ornithine carbamoyltransferase chain I
Kind
Protein
Organism
Escherichia coli (strain K12)
Pharmacological action
Unknown
General Function
Ornithine carbamoyltransferase activity
Specific Function
Reversibly catalyzes the transfer of the carbamoyl group from carbamoyl phosphate (CP) to the N(epsilon) atom of ornithine (ORN) to produce L-citrulline, which is a substrate for argininosuccinate ...
Gene Name
argI
Uniprot ID
P04391
Uniprot Name
Ornithine carbamoyltransferase chain I
Molecular Weight
36906.845 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