You are using an unsupported browser. Please upgrade your browser to a newer version to get the best experience on DrugBank.
Identification
NameRU78300
Accession NumberDB03306  (EXPT00147)
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: 232.1272
Monoisotopic: 232.013674532
Chemical FormulaC8H9O6P
InChI KeyCGEZBCISRKFHLZ-UHFFFAOYSA-N
InChI
InChI=1S/C8H9O6P/c1-13-7-4-2-3-6(5-9)8(7)14-15(10,11)12/h2-5H,1H3,(H2,10,11,12)
IUPAC Name
(2-formyl-6-methoxyphenoxy)phosphonic acid
SMILES
COC1=CC=CC(C=O)=C1OP(O)(O)=O
Pharmacology
IndicationNot Available
Structured Indications Not Available
PharmacodynamicsNot Available
Mechanism of action
TargetKindPharmacological actionActionsOrganismUniProt ID
Proto-oncogene tyrosine-protein kinase SrcProteinunknownNot AvailableHumanP12931 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 Entries
FDA labelNot Available
MSDSNot Available
ADMET
Predicted ADMET features
PropertyValueProbability
Human Intestinal Absorption+0.5809
Blood Brain Barrier+0.8353
Caco-2 permeable-0.587
P-glycoprotein substrateNon-substrate0.6195
P-glycoprotein inhibitor INon-inhibitor0.8223
P-glycoprotein inhibitor IINon-inhibitor0.9501
Renal organic cation transporterNon-inhibitor0.9236
CYP450 2C9 substrateNon-substrate0.7302
CYP450 2D6 substrateNon-substrate0.8385
CYP450 3A4 substrateNon-substrate0.5961
CYP450 1A2 substrateNon-inhibitor0.8115
CYP450 2C9 inhibitorNon-inhibitor0.8536
CYP450 2D6 inhibitorNon-inhibitor0.9222
CYP450 2C19 inhibitorNon-inhibitor0.7914
CYP450 3A4 inhibitorNon-inhibitor0.9715
CYP450 inhibitory promiscuityLow CYP Inhibitory Promiscuity0.9577
Ames testNon AMES toxic0.8424
CarcinogenicityNon-carcinogens0.7471
BiodegradationNot ready biodegradable0.664
Rat acute toxicity2.5136 LD50, mol/kg Not applicable
hERG inhibition (predictor I)Weak inhibitor0.9221
hERG inhibition (predictor II)Non-inhibitor0.9165
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 Solubility3.87 mg/mLALOGPS
logP-0.02ALOGPS
logP0.57ChemAxon
logS-1.8ALOGPS
pKa (Strongest Acidic)1.59ChemAxon
pKa (Strongest Basic)-4.9ChemAxon
Physiological Charge-2ChemAxon
Hydrogen Acceptor Count5ChemAxon
Hydrogen Donor Count2ChemAxon
Polar Surface Area93.06 Å2ChemAxon
Rotatable Bond Count4ChemAxon
Refractivity51.96 m3·mol-1ChemAxon
Polarizability19.1 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 benzoyl derivatives. These are organic compounds containing an acyl moiety of benzoic acid with the formula (C6H5CO-).
KingdomOrganic compounds
Super ClassBenzenoids
ClassBenzene and substituted derivatives
Sub ClassBenzoyl derivatives
Direct ParentBenzoyl derivatives
Alternative Parents
Substituents
  • Methoxybenzene
  • Phenol ether
  • Benzoyl
  • Benzaldehyde
  • Anisole
  • Aryl-aldehyde
  • Alkyl aryl ether
  • Phosphoric acid ester
  • Organic phosphoric acid derivative
  • Organic phosphate
  • Ether
  • Hydrocarbon derivative
  • Organooxygen compound
  • Carbonyl group
  • Aldehyde
  • Aromatic homomonocyclic compound
Molecular FrameworkAromatic homomonocyclic compounds
External DescriptorsNot Available

Targets

Kind
Protein
Organism
Human
Pharmacological action
unknown
General Function:
Sh3/sh2 adaptor activity
Specific Function:
Non-receptor protein tyrosine kinase which is activated following engagement of many different classes of cellular receptors including immune response receptors, integrins and other adhesion receptors, receptor protein tyrosine kinases, G protein-coupled receptors as well as cytokine receptors. Participates in signaling pathways that control a diverse spectrum of biological activities including...
Gene Name:
SRC
Uniprot ID:
P12931
Molecular Weight:
59834.295 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 ]
Comments
comments powered by Disqus
Drug created on June 13, 2005 07:24 / Updated on August 17, 2016 12:23