Identification
NameSparfosic acid
Accession NumberDB03459  (EXPT02494)
TypeSmall Molecule
GroupsExperimental
Description

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 his terminal nitrogen atom. This substance is known to target aspartate carbamoyltransferase catalytic chain and CAD protein.

Structure
Thumb
Synonyms
N-(phosphonacetyl)-L-aspartic acid
N-(phosphonoacetyl)-L-aspartic acid
N-phosphonacetyl-L-aspartic acid
PALA
phosphonoacetyl-L-aspartic acid
External IDs NCI 224131 / NSC-224131
Product Ingredients Not Available
Approved Prescription ProductsNot Available
Approved Generic Prescription ProductsNot Available
Approved Over the Counter ProductsNot Available
Unapproved/Other Products Not Available
International BrandsNot Available
Brand mixturesNot Available
Categories
UNII78QVZ7RG8L
CAS number51321-79-0
WeightAverage: 255.1193
Monoisotopic: 255.014402813
Chemical FormulaC6H10NO8P
InChI KeyZZKNRXZVGOYGJT-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-[(1-hydroxy-2-phosphonoethylidene)amino]butanedioic acid
SMILES
[H][[email protected]@](CC(O)=O)(N=C(O)CP(O)(O)=O)C(O)=O
Pharmacology
IndicationNot Available
Structured Indications Not Available
PharmacodynamicsNot Available
Mechanism of action
TargetKindPharmacological actionActionsOrganismUniProt ID
Aspartate carbamoyltransferase catalytic chainProteinunknownNot AvailableShigella flexneriP0A789 details
CAD proteinProteinunknownNot AvailableHumanP27708 details
Related Articles
AbsorptionNot Available
Volume of distributionNot Available
Protein bindingNot Available
MetabolismNot Available
Route of eliminationNot Available
Half lifeNot Available
ClearanceNot Available
ToxicityNot Available
Affected organismsNot Available
PathwaysNot Available
Pharmacogenomic Effects/ADRs Not Available
Interactions
Drug Interactions
DrugInteractionDrug group
AcetyldigitoxinAcetyldigitoxin may decrease the cardiotoxic activities of Sparfosic acid.Approved
BevacizumabBevacizumab may increase the cardiotoxic activities of Sparfosic acid.Approved, Investigational
CabazitaxelThe risk or severity of adverse effects can be increased when Cabazitaxel is combined with Sparfosic acid.Approved
CyclophosphamideCyclophosphamide may increase the cardiotoxic activities of Sparfosic acid.Approved, Investigational
DeslanosideDeslanoside may decrease the cardiotoxic activities of Sparfosic acid.Approved
DigitoxinDigitoxin may decrease the cardiotoxic activities of Sparfosic acid.Approved
DigoxinDigoxin may decrease the cardiotoxic activities of Sparfosic acid.Approved
DocetaxelThe risk or severity of adverse effects can be increased when Docetaxel is combined with Sparfosic acid.Approved, Investigational
OleandrinAnvirzel may decrease the cardiotoxic activities of Sparfosic acid.Experimental
OuabainOuabain may decrease the cardiotoxic activities of Sparfosic acid.Approved
PaclitaxelThe risk or severity of adverse effects can be increased when Paclitaxel is combined with Sparfosic acid.Approved, Vet Approved
TrastuzumabTrastuzumab may increase the cardiotoxic activities of Sparfosic acid.Approved, Investigational
Food InteractionsNot Available
References
Synthesis ReferenceNot Available
General ReferencesNot Available
External Links
ATC CodesNot Available
AHFS CodesNot Available
PDB Entries
FDA labelNot Available
MSDSNot Available
Clinical Trials
Clinical Trials Not Available
Pharmacoeconomics
ManufacturersNot Available
PackagersNot Available
Dosage formsNot Available
PricesNot Available
PatentsNot Available
Properties
StateSolid
Experimental PropertiesNot Available
Predicted Properties
PropertyValueSource
Water Solubility8.45 mg/mLALOGPS
logP-2.6ALOGPS
logP-2ChemAxon
logS-1.5ALOGPS
pKa (Strongest Acidic)1.68ChemAxon
pKa (Strongest Basic)0.14ChemAxon
Physiological Charge-3ChemAxon
Hydrogen Acceptor Count9ChemAxon
Hydrogen Donor Count5ChemAxon
Polar Surface Area164.72 Å2ChemAxon
Rotatable Bond Count6ChemAxon
Refractivity47.49 m3·mol-1ChemAxon
Polarizability19.87 Å3ChemAxon
Number of Rings0ChemAxon
Bioavailability1ChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Predicted ADMET features
PropertyValueProbability
Human Intestinal Absorption-0.9414
Blood Brain Barrier+0.8603
Caco-2 permeable-0.7034
P-glycoprotein substrateNon-substrate0.8445
P-glycoprotein inhibitor INon-inhibitor0.95
P-glycoprotein inhibitor IINon-inhibitor0.9947
Renal organic cation transporterNon-inhibitor0.9721
CYP450 2C9 substrateNon-substrate0.7884
CYP450 2D6 substrateNon-substrate0.8184
CYP450 3A4 substrateNon-substrate0.6647
CYP450 1A2 substrateNon-inhibitor0.8948
CYP450 2C9 inhibitorNon-inhibitor0.9332
CYP450 2D6 inhibitorNon-inhibitor0.9364
CYP450 2C19 inhibitorNon-inhibitor0.9108
CYP450 3A4 inhibitorNon-inhibitor0.9391
CYP450 inhibitory promiscuityLow CYP Inhibitory Promiscuity0.9952
Ames testNon AMES toxic0.6868
CarcinogenicityNon-carcinogens0.8411
BiodegradationReady biodegradable0.8331
Rat acute toxicity2.0339 LD50, mol/kg Not applicable
hERG inhibition (predictor I)Weak inhibitor0.9753
hERG inhibition (predictor II)Non-inhibitor0.9733
ADMET data is predicted using admetSAR, a free tool for evaluating chemical ADMET properties. (23092397 )
Spectra
Mass Spec (NIST)Not Available
Spectra
Spectrum TypeDescriptionSplash Key
Predicted GC-MSPredicted GC-MS Spectrum - GC-MSNot Available
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, PositiveNot Available
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, PositiveNot Available
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, PositiveNot Available
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, NegativeNot Available
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, NegativeNot Available
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, NegativeNot Available
Taxonomy
DescriptionThis compound belongs to the class of chemical entities 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.
KingdomChemical entities
Super ClassOrganic compounds
ClassOrganic acids and derivatives
Sub ClassCarboxylic acids and derivatives
Direct ParentAspartic acid and derivatives
Alternative ParentsN-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
SubstituentsAspartic acid or derivatives / N-acyl-alpha-amino acid / N-acyl-alpha amino acid or derivatives / N-acyl-l-alpha-amino acid / Dicarboxylic acid or derivatives / Fatty acid / Organophosphonic acid / Organophosphonic acid derivative / Carboxamide group / Secondary carboxylic acid amide
Molecular FrameworkAliphatic acyclic compounds
External DescriptorsNot Available

Targets

Kind
Protein
Organism
Shigella flexneri
Pharmacological action
unknown
General Function:
Aspartate carbamoyltransferase activity
Specific Function:
Not Available
Gene Name:
pyrB
Uniprot ID:
P0A789
Uniprot Name:
Aspartate carbamoyltransferase catalytic chain
Molecular Weight:
34427.02 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. [PubMed:17139284 ]
  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. [PubMed:17016423 ]
Kind
Protein
Organism
Human
Pharmacological action
unknown
General Function:
Zinc ion binding
Specific Function:
This protein is a "fusion" protein encoding four enzymatic activities of the pyrimidine pathway (GATase, CPSase, ATCase and DHOase).
Gene Name:
CAD
Uniprot ID:
P27708
Uniprot Name:
CAD protein
Molecular Weight:
242981.73 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. [PubMed:17139284 ]
  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. [PubMed:17016423 ]
  3. 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. [PubMed:10592235 ]
Drug created on June 13, 2005 07:24 / Updated on September 01, 2017 11:05