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Identification
Name(2S)-2-{[HYDROXY(4-IODOBENZYL)PHOSPHORYL]METHYL}PENTANEDIOIC ACID
Accession NumberDB06928
TypeSmall Molecule
GroupsExperimental
DescriptionNot Available
Structure
Thumb
SynonymsNot Available
External Identifiers 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
SaltsNot Available
CategoriesNot Available
UNIINot Available
CAS numberNot Available
WeightAverage: 426.1408
Monoisotopic: 425.972918176
Chemical FormulaC13H16IO6P
InChI KeyPPTCQJLGUKWAEP-SNVBAGLBSA-N
InChI
InChI=1S/C13H16IO6P/c14-11-4-1-9(2-5-11)7-21(19,20)8-10(13(17)18)3-6-12(15)16/h1-2,4-5,10H,3,6-8H2,(H,15,16)(H,17,18)(H,19,20)/t10-/m1/s1
IUPAC Name
(2S)-2-({hydroxy[(4-iodophenyl)methyl]phosphoryl}methyl)pentanedioic acid
SMILES
[H][C@@](CCC(O)=O)(C[P@](O)(=O)CC1=CC=C(I)C=C1)C(O)=O
Pharmacology
IndicationNot Available
Structured Indications Not Available
PharmacodynamicsNot Available
Mechanism of action
TargetKindPharmacological actionActionsOrganismUniProt ID
Glutamate carboxypeptidase 2ProteinunknownNot AvailableHumanQ04609 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
SNP Mediated EffectsNot Available
SNP Mediated Adverse Drug ReactionsNot Available
Interactions
Drug InteractionsNot Available
Food InteractionsNot Available
References
Synthesis ReferenceNot Available
General ReferencesNot Available
External Links
ATC CodesNot Available
AHFS CodesNot Available
PDB EntriesNot Available
FDA labelNot Available
MSDSNot Available
ADMET
Predicted ADMET features
PropertyValueProbability
Human Intestinal Absorption-0.9252
Blood Brain Barrier+0.7807
Caco-2 permeable-0.6045
P-glycoprotein substrateNon-substrate0.5282
P-glycoprotein inhibitor INon-inhibitor0.9444
P-glycoprotein inhibitor IINon-inhibitor0.9935
Renal organic cation transporterNon-inhibitor0.9019
CYP450 2C9 substrateNon-substrate0.8188
CYP450 2D6 substrateNon-substrate0.8427
CYP450 3A4 substrateNon-substrate0.646
CYP450 1A2 substrateNon-inhibitor0.9121
CYP450 2C9 inhibitorNon-inhibitor0.9025
CYP450 2D6 inhibitorNon-inhibitor0.9225
CYP450 2C19 inhibitorNon-inhibitor0.8828
CYP450 3A4 inhibitorNon-inhibitor0.8917
CYP450 inhibitory promiscuityLow CYP Inhibitory Promiscuity0.9878
Ames testNon AMES toxic0.6863
CarcinogenicityNon-carcinogens0.8494
BiodegradationNot ready biodegradable0.9893
Rat acute toxicity2.4411 LD50, mol/kg Not applicable
hERG inhibition (predictor I)Weak inhibitor0.79
hERG inhibition (predictor II)Non-inhibitor0.7786
ADMET data is predicted using admetSAR, a free tool for evaluating chemical ADMET properties. (23092397 )
Pharmacoeconomics
ManufacturersNot Available
PackagersNot Available
Dosage formsNot Available
PricesNot Available
PatentsNot Available
Properties
StateSolid
Experimental PropertiesNot Available
Predicted Properties
PropertyValueSource
Water Solubility0.827 mg/mLALOGPS
logP1.33ALOGPS
logP1.61ChemAxon
logS-2.7ALOGPS
pKa (Strongest Acidic)1.82ChemAxon
Physiological Charge-3ChemAxon
Hydrogen Acceptor Count6ChemAxon
Hydrogen Donor Count3ChemAxon
Polar Surface Area111.9 Å2ChemAxon
Rotatable Bond Count8ChemAxon
Refractivity85.13 m3·mol-1ChemAxon
Polarizability34.13 Å3ChemAxon
Number of Rings1ChemAxon
Bioavailability1ChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleYesChemAxon
Spectra
Mass Spec (NIST)Not Available
SpectraNot Available
Taxonomy
DescriptionThis compound belongs to the class of organic compounds known as iodobenzenes. These are aromatic compounds containing one or more iodine atoms attached to a benzene.
KingdomOrganic compounds
Super ClassBenzenoids
ClassBenzene and substituted derivatives
Sub ClassHalobenzenes
Direct ParentIodobenzenes
Alternative Parents
Substituents
  • Iodobenzene
  • Dicarboxylic acid or derivatives
  • Aryl iodide
  • Aryl halide
  • Carboxylic acid
  • Carboxylic acid derivative
  • Hydrocarbon derivative
  • Organophosphorus compound
  • Organooxygen compound
  • Organoiodide
  • Organohalogen compound
  • Carbonyl group
  • Aromatic homomonocyclic compound
Molecular FrameworkAromatic homomonocyclic compounds
External DescriptorsNot Available

Targets

Kind
Protein
Organism
Human
Pharmacological action
unknown
General Function:
Tetrahydrofolyl-poly(glutamate) polymer binding
Specific Function:
Has both folate hydrolase and N-acetylated-alpha-linked-acidic dipeptidase (NAALADase) activity. Has a preference for tri-alpha-glutamate peptides. In the intestine, required for the uptake of folate. In the brain, modulates excitatory neurotransmission through the hydrolysis of the neuropeptide, N-aceylaspartylglutamate (NAAG), thereby releasing glutamate. Isoform PSM-4 and isoform PSM-5 would...
Gene Name:
FOLH1
Uniprot ID:
Q04609
Molecular Weight:
84330.015 Da
References
  1. 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 ]
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Drug created on September 15, 2010 15:17 / Updated on August 17, 2016 12:24