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Identification
NameFosmidomycin
Accession NumberDB02948  (EXPT01469)
TypeSmall Molecule
GroupsExperimental
DescriptionNot Available
Structure
Thumb
SynonymsNot Available
Prescription ProductsNot Available
Generic Prescription ProductsNot Available
Over the Counter ProductsNot Available
International BrandsNot Available
Brand mixturesNot Available
SaltsNot Available
CategoriesNot Available
CAS numberNot Available
WeightAverage: 183.0997
Monoisotopic: 183.029658947
Chemical FormulaC4H10NO5P
InChI KeyGJXWDTUCERCKIX-UHFFFAOYSA-N
InChI
InChI=1S/C4H10NO5P/c6-4-5(7)2-1-3-11(8,9)10/h4,7H,1-3H2,(H2,8,9,10)
IUPAC Name
[3-(N-hydroxyformamido)propyl]phosphonic acid
SMILES
ON(CCCP(O)(O)=O)C=O
Taxonomy
DescriptionThis compound belongs to the class of organic compounds known as organic phosphonic acids. These are organic compounds containing phosphonic acid.
KingdomOrganic compounds
Super ClassOrganophosphorus compounds
ClassOrganic phosphonic acids and derivatives
Sub ClassOrganic phosphonic acids
Direct ParentOrganic phosphonic acids
Alternative Parents
Substituents
  • Organophosphonic acid
  • Hydroxamic acid
  • Carboxylic acid derivative
  • Hydrocarbon derivative
  • Organooxygen compound
  • Organonitrogen compound
  • Aliphatic acyclic compound
Molecular FrameworkAliphatic acyclic compounds
External Descriptors
Pharmacology
IndicationNot Available
PharmacodynamicsNot Available
Mechanism of actionNot Available
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
SNP Mediated EffectsNot Available
SNP Mediated Adverse Drug ReactionsNot Available
ADMET
Predicted ADMET features
PropertyValueProbability
Human Intestinal Absorption-0.9277
Blood Brain Barrier+0.9098
Caco-2 permeable-0.6781
P-glycoprotein substrateNon-substrate0.6815
P-glycoprotein inhibitor INon-inhibitor0.9025
P-glycoprotein inhibitor IINon-inhibitor0.9359
Renal organic cation transporterNon-inhibitor0.9023
CYP450 2C9 substrateNon-substrate0.7726
CYP450 2D6 substrateNon-substrate0.8081
CYP450 3A4 substrateNon-substrate0.5727
CYP450 1A2 substrateNon-inhibitor0.7958
CYP450 2C9 substrateNon-inhibitor0.856
CYP450 2D6 substrateNon-inhibitor0.9187
CYP450 2C19 substrateNon-inhibitor0.8218
CYP450 3A4 substrateNon-inhibitor0.6376
CYP450 inhibitory promiscuityLow CYP Inhibitory Promiscuity0.9611
Ames testAMES toxic0.5096
CarcinogenicityNon-carcinogens0.6785
BiodegradationNot ready biodegradable0.7712
Rat acute toxicity2.2352 LD50, mol/kg Not applicable
hERG inhibition (predictor I)Weak inhibitor0.9383
hERG inhibition (predictor II)Non-inhibitor0.869
Pharmacoeconomics
ManufacturersNot Available
PackagersNot Available
Dosage formsNot Available
PricesNot Available
PatentsNot Available
Properties
StateSolid
Experimental PropertiesNot Available
Predicted Properties
PropertyValueSource
Water Solubility21.9 mg/mLALOGPS
logP-1.1ALOGPS
logP-2.2ChemAxon
logS-0.92ALOGPS
pKa (Strongest Acidic)1.81ChemAxon
pKa (Strongest Basic)-5.6ChemAxon
Physiological Charge-1ChemAxon
Hydrogen Acceptor Count5ChemAxon
Hydrogen Donor Count3ChemAxon
Polar Surface Area98.07 Å2ChemAxon
Rotatable Bond Count4ChemAxon
Refractivity36.83 m3·mol-1ChemAxon
Polarizability15.06 Å3ChemAxon
Number of Rings0ChemAxon
Bioavailability1ChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleYesChemAxon
Spectra
Mass Spec (NIST)Not Available
SpectraNot Available
References
Synthesis ReferenceNot Available
General ReferenceNot Available
External Links
ATC CodesNot Available
AHFS CodesNot Available
PDB Entries
FDA labelNot Available
MSDSNot Available
Interactions
Drug InteractionsNot Available
Food InteractionsNot Available

Targets

1. 1-deoxy-D-xylulose 5-phosphate reductoisomerase

Kind: protein

Organism: Escherichia coli (strain K12)

Pharmacological action: unknown

Components

Name UniProt ID Details
1-deoxy-D-xylulose 5-phosphate reductoisomerase P45568 Details

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
  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

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Drug created on June 13, 2005 07:24 / Updated on September 16, 2013 17:19