Ndelta-(N'-Sulphodiaminophosphinyl)-L-Ornithine
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Identification
- Generic Name
- Ndelta-(N'-Sulphodiaminophosphinyl)-L-Ornithine
- DrugBank Accession Number
- DB02965
- Background
Not Available
- Type
- Small Molecule
- Groups
- Experimental
- Structure
- Weight
- Average: 290.235
Monoisotopic: 290.044991434 - Chemical Formula
- C5H15N4O6PS
- Synonyms
- Not Available
Pharmacology
- Indication
Not Available
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- Pharmacodynamics
Not Available
- Mechanism of action
Target Actions Organism UOrnithine carbamoyltransferase chain I Not Available Escherichia 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
- Improve decision support & research outcomesWith structured adverse effects data, including: blackbox warnings, adverse reactions, warning & precautions, & incidence rates. View sample adverse effects data in our new Data Library!Improve decision support & research outcomes with our structured adverse effects data.
- 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
- External Links
- PDB Entries
- 1duv
Clinical Trials
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
Property Value Source Water Solubility 5.55 mg/mL ALOGPS logP -1.8 ALOGPS logP -4.5 Chemaxon logS -1.7 ALOGPS pKa (Strongest Acidic) -1 Chemaxon pKa (Strongest Basic) 9.5 Chemaxon Physiological Charge -1 Chemaxon Hydrogen Acceptor Count 9 Chemaxon Hydrogen Donor Count 6 Chemaxon Polar Surface Area 184.84 Å2 Chemaxon Rotatable Bond Count 7 Chemaxon Refractivity 57.85 m3·mol-1 Chemaxon Polarizability 24.72 Å3 Chemaxon Number of Rings 0 Chemaxon Bioavailability 1 Chemaxon Rule of Five No Chemaxon Ghose Filter No Chemaxon Veber's Rule No Chemaxon MDDR-like Rule No Chemaxon - Predicted ADMET Features
Property Value Probability Human Intestinal Absorption - 0.6355 Blood Brain Barrier + 0.5693 Caco-2 permeable - 0.6375 P-glycoprotein substrate Non-substrate 0.7346 P-glycoprotein inhibitor I Non-inhibitor 0.9426 P-glycoprotein inhibitor II Non-inhibitor 0.9823 Renal organic cation transporter Non-inhibitor 0.9572 CYP450 2C9 substrate Non-substrate 0.8174 CYP450 2D6 substrate Non-substrate 0.8103 CYP450 3A4 substrate Non-substrate 0.7301 CYP450 1A2 substrate Non-inhibitor 0.78 CYP450 2C9 inhibitor Non-inhibitor 0.8114 CYP450 2D6 inhibitor Non-inhibitor 0.9028 CYP450 2C19 inhibitor Non-inhibitor 0.8083 CYP450 3A4 inhibitor Non-inhibitor 0.9643 CYP450 inhibitory promiscuity Low CYP Inhibitory Promiscuity 0.9942 Ames test Non AMES toxic 0.5399 Carcinogenicity Non-carcinogens 0.7522 Biodegradation Ready biodegradable 0.9653 Rat acute toxicity 2.2250 LD50, mol/kg Not applicable hERG inhibition (predictor I) Weak inhibitor 0.8602 hERG inhibition (predictor II) Non-inhibitor 0.918
Spectra
- Mass Spec (NIST)
- Not Available
- Spectra
Spectrum Spectrum Type Splash Key Predicted GC-MS Spectrum - GC-MS Predicted GC-MS splash10-0a4i-4920000000-cf7373f7384fbde14a70 Predicted MS/MS Spectrum - 10V, Positive (Annotated) Predicted LC-MS/MS splash10-006x-0190000000-5f1871fdf5de5eb2439d Predicted MS/MS Spectrum - 10V, Negative (Annotated) Predicted LC-MS/MS splash10-000i-0090000000-b2d3c01592c35966942a Predicted MS/MS Spectrum - 20V, Negative (Annotated) Predicted LC-MS/MS splash10-05fr-4920000000-a6bf081ea7da5012689b Predicted MS/MS Spectrum - 20V, Positive (Annotated) Predicted LC-MS/MS splash10-00dr-9100000000-9c53e0623dd7fede54e1 Predicted MS/MS Spectrum - 40V, Positive (Annotated) Predicted LC-MS/MS splash10-000i-9300000000-b860edff2048bc63c186 Predicted MS/MS Spectrum - 40V, Negative (Annotated) Predicted LC-MS/MS splash10-0002-9000000000-f062878e400578a7dcac Predicted 1H NMR Spectrum 1D NMR Not Applicable Predicted 13C NMR Spectrum 1D NMR Not Applicable - Chromatographic Properties
Collision Cross Sections (CCS)
Adduct CCS Value (Å2) Source type Source [M-H]- 153.72311 predictedDeepCCS 1.0 (2019) [M+H]+ 156.08113 predictedDeepCCS 1.0 (2019) [M+Na]+ 162.17427 predictedDeepCCS 1.0 (2019)
Targets
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1. DetailsOrnithine 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
Drug created at June 13, 2005 13:24 / Updated at June 12, 2020 16:52