Identification
NameRU79073
Accession NumberDB03525  (EXPT00304)
TypeSmall Molecule
GroupsExperimental
DescriptionNot Available
Structure
Thumb
SynonymsNot Available
External IDs Not Available
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
CategoriesNot Available
UNIINot Available
CAS numberNot Available
WeightAverage: 229.1696
Monoisotopic: 229.050394389
Chemical FormulaC9H12NO4P
InChI KeyNSJSAHCLJYVEDM-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
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
Pharmacogenomic Effects/ADRs Not Available
Interactions
Drug Interactions Not 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
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 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 RuleNoChemAxon
MDDR-like RuleNoChemAxon
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 )
Spectra
Mass Spec (NIST)Not Available
SpectraNot Available
Taxonomy
DescriptionThis compound belongs to the class of chemical entities 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.
KingdomChemical entities
Super ClassOrganic compounds
ClassOrganoheterocyclic compounds
Sub ClassQuinolines and derivatives
Direct ParentHydroquinolines
Alternative ParentsAryl phosphomonoesters / Secondary alkylarylamines / Aralkylamines / Benzenoids / Azacyclic compounds / Organopnictogen compounds / Organooxygen compounds / Organic oxides / Hydrocarbon derivatives
SubstituentsTetrahydroquinoline / Aryl phosphate / Aryl phosphomonoester / Secondary aliphatic/aromatic amine / Aralkylamine / Organic phosphoric acid derivative / Phosphoric acid ester / Benzenoid / Secondary amine / Azacycle
Molecular FrameworkAromatic heteropolycyclic 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
Uniprot Name:
Proto-oncogene tyrosine-protein kinase Src
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 ]
Drug created on June 13, 2005 07:24 / Updated on June 11, 2017 20:48