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Identification
NameRU79073
Accession NumberDB03525  (EXPT00304)
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: 229.1696
Monoisotopic: 229.050394389
Chemical FormulaC9H12NO4P
InChI KeyInChIKey=NSJSAHCLJYVEDM-UHFFFAOYSA-N
InChI
InChI=1S/C9H12NO4P/c11-15(12,13)14-8-5-1-3-7-4-2-6-10-9(7)8/h1,3,5,10H,2,4,6H2,(H2,11,12,13)
IUPAC Name
(1,2,3,4-tetrahydroquinolin-8-yloxy)phosphonic acid
SMILES
OP(O)(=O)OC1=C2NCCCC2=CC=C1
Taxonomy
DescriptionThis compound belongs to the class of organic compounds known as hydroquinolines. These are derivatives of quinoline in which in which at least one double bond in the quinoline moiety are reduced by adding two hydrogen atoms.
KingdomOrganic compounds
Super ClassOrganoheterocyclic compounds
ClassQuinolines and derivatives
Sub ClassHydroquinolines
Direct ParentHydroquinolines
Alternative Parents
Substituents
  • Tetrahydroquinoline
  • Aralkylamine
  • Secondary aliphatic/aromatic amine
  • Benzenoid
  • Phosphoric acid ester
  • Organic phosphoric acid derivative
  • Organic phosphate
  • Azacycle
  • Secondary amine
  • Hydrocarbon derivative
  • Organooxygen compound
  • Organonitrogen compound
  • Amine
  • Aromatic heteropolycyclic compound
Molecular FrameworkAromatic heteropolycyclic compounds
External DescriptorsNot Available
Pharmacology
IndicationNot Available
PharmacodynamicsNot Available
Mechanism of actionNot Available
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
ADMET
Predicted ADMET features
PropertyValueProbability
Human Intestinal Absorption+0.7852
Blood Brain Barrier+0.9145
Caco-2 permeable-0.6066
P-glycoprotein substrateSubstrate0.6631
P-glycoprotein inhibitor INon-inhibitor0.8198
P-glycoprotein inhibitor IINon-inhibitor0.9596
Renal organic cation transporterNon-inhibitor0.7025
CYP450 2C9 substrateNon-substrate0.768
CYP450 2D6 substrateNon-substrate0.7356
CYP450 3A4 substrateNon-substrate0.5
CYP450 1A2 substrateNon-inhibitor0.6377
CYP450 2C9 inhibitorNon-inhibitor0.8522
CYP450 2D6 inhibitorNon-inhibitor0.8033
CYP450 2C19 inhibitorNon-inhibitor0.733
CYP450 3A4 inhibitorNon-inhibitor0.851
CYP450 inhibitory promiscuityLow CYP Inhibitory Promiscuity0.8701
Ames testNon AMES toxic0.5625
CarcinogenicityNon-carcinogens0.9189
BiodegradationNot ready biodegradable0.9093
Rat acute toxicity2.5486 LD50, mol/kg Not applicable
hERG inhibition (predictor I)Weak inhibitor0.6051
hERG inhibition (predictor II)Non-inhibitor0.5211
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 Solubility2.94 mg/mLALOGPS
logP1.11ALOGPS
logP0.4ChemAxon
logS-1.9ALOGPS
pKa (Strongest Acidic)1.19ChemAxon
pKa (Strongest Basic)4.01ChemAxon
Physiological Charge-2ChemAxon
Hydrogen Acceptor Count4ChemAxon
Hydrogen Donor Count3ChemAxon
Polar Surface Area78.79 Å2ChemAxon
Rotatable Bond Count2ChemAxon
Refractivity57.02 m3·mol-1ChemAxon
Polarizability20.77 Å3ChemAxon
Number of Rings2ChemAxon
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 ReferencesNot Available
External Links
ATC CodesNot Available
AHFS CodesNot Available
PDB Entries
FDA labelNot Available
MSDSNot Available
Interactions
Drug InteractionsNot Available
Food InteractionsNot 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 ]
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Drug created on June 13, 2005 07:24 / Updated on August 17, 2016 12:23