Explore a selection of our essential drug information below, or:
Identification
- Generic Name
- Sparfosic acid
- DrugBank Accession Number
- DB03459
- Background
Sparfosic acid is a solid. This compound belongs to the n-acyl-alpha amino acids. These are compounds containing an alpha amino acid which bears an acyl group at the terminal nitrogen atom. This substance is known to target aspartate carbamoyltransferase catalytic chain and CAD protein.
- Type
- Small Molecule
- Groups
- Experimental
- Structure
Structure for Sparfosic acid (DB03459)
- Weight
- Average: 255.1193
Monoisotopic: 255.014402813 - Chemical Formula
- C6H10NO8P
- Synonyms
- ácido esparfósico
- Acidum sparfosicum
- N-(phosphonacetyl)-L-aspartic acid
- N-(phosphonoacetyl)-L-aspartic acid
- N-phosphonacetyl-L-aspartic acid
- PALA
- phosphonoacetyl-L-aspartic acid
- Sparfosic acid
- External IDs
- NCI 224131
- NSC-224131
Pharmacology
- Indication
Not Available
Reduce drug development failure ratesBuild, train, & validate machine-learning modelswith evidence-based and structured datasets.Build, train, & validate predictive machine-learning models with structured datasets.- Contraindications & Blackbox Warnings
Prevent Adverse Drug Events TodayTap into our Clinical API for life-saving information on contraindications & blackbox warnings, population restrictions, harmful risks, & more.Avoid life-threatening adverse drug events with our Clinical API- Pharmacodynamics
Not Available
- Mechanism of action
Target Actions Organism UAspartate carbamoyltransferase catalytic chain Not Available Shigella flexneri UMultifunctional protein CAD Not Available Humans - 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.
Drug Interaction Integrate drug-drug
interactions in your softwareAmbroxol The risk or severity of methemoglobinemia can be increased when Sparfosic acid is combined with Ambroxol. Articaine The risk or severity of methemoglobinemia can be increased when Sparfosic acid is combined with Articaine. Benzocaine The risk or severity of methemoglobinemia can be increased when Sparfosic acid is combined with Benzocaine. Benzyl alcohol The risk or severity of methemoglobinemia can be increased when Sparfosic acid is combined with Benzyl alcohol. Bupivacaine The risk or severity of methemoglobinemia can be increased when Sparfosic acid is combined with Bupivacaine. - Food Interactions
- Not Available
Categories
- Drug Categories
- Chemical TaxonomyProvided by Classyfire
- 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
- N-acyl-L-alpha-amino acids / Fatty acids and conjugates / Dicarboxylic acids and derivatives / Organic phosphonic acids / Secondary carboxylic acid amides / Carboxylic acids / Organopnictogen compounds / Organophosphorus compounds / Organonitrogen compounds / Organic oxides show 2 more
- Substituents
- Aliphatic acyclic compound / Aspartic acid or derivatives / Carbonyl group / Carboxamide group / Carboxylic acid / Dicarboxylic acid or derivatives / Fatty acid / Hydrocarbon derivative / N-acyl-alpha amino acid or derivatives / N-acyl-alpha-amino acid show 11 more
- Molecular Framework
- Aliphatic acyclic compounds
- External Descriptors
- Not Available
- Affected organisms
- Not Available
Chemical Identifiers
- UNII
- 78QVZ7RG8L
- CAS number
- 51321-79-0
- InChI Key
- ZZKNRXZVGOYGJT-VKHMYHEASA-N
- InChI
- InChI=1S/C6H10NO8P/c8-4(2-16(13,14)15)7-3(6(11)12)1-5(9)10/h3H,1-2H2,(H,7,8)(H,9,10)(H,11,12)(H2,13,14,15)/t3-/m0/s1
- IUPAC Name
- (2S)-2-(2-phosphonoacetamido)butanedioic acid
- SMILES
- [H]N([C@@H](CC(O)=O)C(O)=O)C(=O)CP(O)(O)=O
References
- General References
- Not Available
- External Links
- PubChem Compound
- 39981
- PubChem Substance
- 46507931
- ChemSpider
- 36554
- ChEMBL
- CHEMBL504802
- ZINC
- ZINC000001563934
- Therapeutic Targets Database
- DNC000976
- PDBe Ligand
- PAL
- PDB Entries
- 1acm / 1d09 / 1ekx / 1f1b / 1i5o / 1ml4 / 1q95 / 1tth / 1xjw / 3r7l … show 14 more
Clinical Trials
- Clinical Trials
Clinical Trial & Rare Diseases Add-on Data Package
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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
Property Value Source Water Solubility 6.73 mg/mL ALOGPS logP -2.1 ALOGPS logP -2.7 Chemaxon logS -1.6 ALOGPS pKa (Strongest Acidic) 1.65 Chemaxon Physiological Charge -3 Chemaxon Hydrogen Acceptor Count 8 Chemaxon Hydrogen Donor Count 5 Chemaxon Polar Surface Area 161.23 Å2 Chemaxon Rotatable Bond Count 6 Chemaxon Refractivity 46.97 m3·mol-1 Chemaxon Polarizability 19.82 Å3 Chemaxon Number of Rings 0 Chemaxon Bioavailability 1 Chemaxon Rule of Five Yes Chemaxon Ghose Filter No Chemaxon Veber's Rule No Chemaxon MDDR-like Rule No Chemaxon - Predicted ADMET Features
Property Value Probability Human Intestinal Absorption - 0.9414 Blood Brain Barrier + 0.8603 Caco-2 permeable - 0.7034 P-glycoprotein substrate Non-substrate 0.8445 P-glycoprotein inhibitor I Non-inhibitor 0.95 P-glycoprotein inhibitor II Non-inhibitor 0.9947 Renal organic cation transporter Non-inhibitor 0.9721 CYP450 2C9 substrate Non-substrate 0.7884 CYP450 2D6 substrate Non-substrate 0.8184 CYP450 3A4 substrate Non-substrate 0.6647 CYP450 1A2 substrate Non-inhibitor 0.8948 CYP450 2C9 inhibitor Non-inhibitor 0.9332 CYP450 2D6 inhibitor Non-inhibitor 0.9364 CYP450 2C19 inhibitor Non-inhibitor 0.9108 CYP450 3A4 inhibitor Non-inhibitor 0.9391 CYP450 inhibitory promiscuity Low CYP Inhibitory Promiscuity 0.9952 Ames test Non AMES toxic 0.6868 Carcinogenicity Non-carcinogens 0.8411 Biodegradation Ready biodegradable 0.8331 Rat acute toxicity 2.0339 LD50, mol/kg Not applicable hERG inhibition (predictor I) Weak inhibitor 0.9753 hERG inhibition (predictor II) Non-inhibitor 0.9733
Spectra
- Mass Spec (NIST)
- Not Available
- Spectra
Spectrum Spectrum Type Splash Key Predicted GC-MS Spectrum - GC-MS Predicted GC-MS splash10-00dr-5940000000-c0436e3ff5b46958d6ce Predicted MS/MS Spectrum - 10V, Positive (Annotated) Predicted LC-MS/MS splash10-03xu-0910000000-47e825a932681966ae47 Predicted MS/MS Spectrum - 10V, Negative (Annotated) Predicted LC-MS/MS splash10-01qi-2920000000-89a942fd76e70caca104 Predicted MS/MS Spectrum - 20V, Positive (Annotated) Predicted LC-MS/MS splash10-014i-1900000000-cda56d0dfb864f4ea8ff Predicted MS/MS Spectrum - 20V, Negative (Annotated) Predicted LC-MS/MS splash10-000i-9400000000-45a350ac20f1f6cf81e0 Predicted MS/MS Spectrum - 40V, Positive (Annotated) Predicted LC-MS/MS splash10-0080-9300000000-37ac7a7eabec7bc29177 Predicted MS/MS Spectrum - 40V, Negative (Annotated) Predicted LC-MS/MS splash10-005i-9100000000-3918828fee3f1d6cecfa 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]- 155.9763663 predictedDarkChem Lite v0.1.0 [M-H]- 144.06929 predictedDeepCCS 1.0 (2019) [M+H]+ 154.3221663 predictedDarkChem Lite v0.1.0 [M+H]+ 146.46486 predictedDeepCCS 1.0 (2019) [M+Na]+ 155.1208663 predictedDarkChem Lite v0.1.0 [M+Na]+ 152.43518 predictedDeepCCS 1.0 (2019)
Targets
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- Kind
- Protein
- Organism
- Shigella flexneri
- Pharmacological action
- Unknown
- General Function
- Catalyzes the condensation of carbamoyl phosphate and aspartate to form carbamoyl aspartate and inorganic phosphate, the committed step in the de novo pyrimidine nucleotide biosynthesis pathway.
- Specific Function
- amino acid binding
- Gene Name
- pyrB
- Uniprot ID
- P0A789
- Uniprot Name
- Aspartate carbamoyltransferase catalytic chain
- Molecular Weight
- 34427.02 Da
References
- Kind
- Protein
- Organism
- Humans
- Pharmacological action
- Unknown
- General Function
- Multifunctional protein that encodes the first 3 enzymatic activities of the de novo pyrimidine pathway: carbamoylphosphate synthetase (CPSase; EC 6.3.5.5), aspartate transcarbamylase (ATCase; EC 2.1.3.2) and dihydroorotase (DHOase; EC 3.5.2.3). The CPSase-function is accomplished in 2 steps, by a glutamine-dependent amidotransferase activity (GATase) that binds and cleaves glutamine to produce ammonia, followed by an ammonium-dependent carbamoyl phosphate synthetase, which reacts with the ammonia, hydrogencarbonate and ATP to form carbamoyl phosphate. The endogenously produced carbamoyl phosphate is sequestered and channeled to the ATCase active site. ATCase then catalyzes the formation of carbamoyl-L-aspartate from L-aspartate and carbamoyl phosphate. In the last step, DHOase catalyzes the cyclization of carbamoyl aspartate to dihydroorotate
- Specific Function
- aspartate binding
- Gene Name
- CAD
- Uniprot ID
- P27708
- Uniprot Name
- Multifunctional protein CAD
- Molecular Weight
- 242981.73 Da
References
- Overington JP, Al-Lazikani B, Hopkins AL: How many drug targets are there? Nat Rev Drug Discov. 2006 Dec;5(12):993-6. [Article]
- 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]
- Berman HM, Westbrook J, Feng Z, Gilliland G, Bhat TN, Weissig H, Shindyalov IN, Bourne PE: The Protein Data Bank. Nucleic Acids Res. 2000 Jan 1;28(1):235-42. [Article]
Drug created at June 13, 2005 13:24 / Updated at February 21, 2021 18:51