RU79072

Identification

Generic Name
RU79072
DrugBank Accession Number
DB02762
Background

Not Available

Type
Small Molecule
Groups
Experimental
Structure
Weight
Average: 250.1473
Monoisotopic: 250.014343234
Chemical Formula
C10H7N2O4P
Synonyms
Not Available

Pharmacology

Indication

Not Available

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Pharmacodynamics

Not Available

Mechanism of action
TargetActionsOrganism
UProto-oncogene tyrosine-protein kinase SrcNot AvailableHumans
Absorption

Not Available

Volume of distribution

Not Available

Protein binding

Not Available

Metabolism
Not Available
Route of elimination

Not Available

Half-life

Not Available

Clearance

Not Available

Adverse Effects
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Toxicity

Not Available

Pathways
Not Available
Pharmacogenomic Effects/ADRs
Not Available

Interactions

Drug Interactions
This information should not be interpreted without the help of a healthcare provider. If you believe you are experiencing an interaction, contact a healthcare provider immediately. The absence of an interaction does not necessarily mean no interactions exist.
Not Available
Food Interactions
Not Available

Categories

Drug Categories
Not Available
Chemical TaxonomyProvided by Classyfire
Description
This compound belongs to the class of organic compounds known as quinolines and derivatives. These are compounds containing a quinoline moiety, which consists of a benzene ring fused to a pyrimidine ring to form benzo[b]azabenzene.
Kingdom
Organic compounds
Super Class
Organoheterocyclic compounds
Class
Quinolines and derivatives
Sub Class
Not Available
Direct Parent
Quinolines and derivatives
Alternative Parents
Aryl phosphomonoesters / Pyridines and derivatives / Benzenoids / Heteroaromatic compounds / Nitriles / Azacyclic compounds / Organopnictogen compounds / Organooxygen compounds / Organic oxides / Hydrocarbon derivatives
Substituents
Aromatic heteropolycyclic compound / Aryl phosphate / Aryl phosphomonoester / Azacycle / Benzenoid / Carbonitrile / Heteroaromatic compound / Hydrocarbon derivative / Nitrile / Organic nitrogen compound
Molecular Framework
Aromatic heteropolycyclic compounds
External Descriptors
Not Available
Affected organisms
Not Available

Chemical Identifiers

UNII
Not Available
CAS number
Not Available
InChI Key
NQLPTOOPFMPCHQ-UHFFFAOYSA-N
InChI
InChI=1S/C10H7N2O4P/c11-6-8-5-4-7-2-1-3-9(10(7)12-8)16-17(13,14)15/h1-5H,(H2,13,14,15)
IUPAC Name
[(2-cyanoquinolin-8-yl)oxy]phosphonic acid
SMILES
OP(O)(=O)OC1=CC=CC2=CC=C(N=C12)C#N

References

General References
Not Available
PubChem Compound
447532
PubChem Substance
46506208
ChemSpider
394594
BindingDB
14684
ChEMBL
CHEMBL149603
ZINC
ZINC000002047565
PDBe Ligand
772
PDB Entries
1o4h

Clinical Trials

Clinical Trials
PhaseStatusPurposeConditionsCount

Pharmacoeconomics

Manufacturers
Not Available
Packagers
Not Available
Dosage Forms
Not Available
Prices
Not Available
Patents
Not Available

Properties

State
Solid
Experimental Properties
Not Available
Predicted Properties
PropertyValueSource
Water Solubility0.552 mg/mLALOGPS
logP0.65ALOGPS
logP1.42Chemaxon
logS-2.7ALOGPS
pKa (Strongest Acidic)1.72Chemaxon
pKa (Strongest Basic)-1.7Chemaxon
Physiological Charge-2Chemaxon
Hydrogen Acceptor Count5Chemaxon
Hydrogen Donor Count2Chemaxon
Polar Surface Area103.44 Å2Chemaxon
Rotatable Bond Count2Chemaxon
Refractivity58.18 m3·mol-1Chemaxon
Polarizability21.4 Å3Chemaxon
Number of Rings2Chemaxon
Bioavailability1Chemaxon
Rule of FiveYesChemaxon
Ghose FilterYesChemaxon
Veber's RuleNoChemaxon
MDDR-like RuleNoChemaxon
Predicted ADMET Features
PropertyValueProbability
Human Intestinal Absorption+0.5486
Blood Brain Barrier+0.8592
Caco-2 permeable-0.5748
P-glycoprotein substrateNon-substrate0.5531
P-glycoprotein inhibitor INon-inhibitor0.8667
P-glycoprotein inhibitor IINon-inhibitor0.9477
Renal organic cation transporterNon-inhibitor0.8781
CYP450 2C9 substrateNon-substrate0.772
CYP450 2D6 substrateNon-substrate0.7798
CYP450 3A4 substrateNon-substrate0.5962
CYP450 1A2 substrateNon-inhibitor0.614
CYP450 2C9 inhibitorNon-inhibitor0.8281
CYP450 2D6 inhibitorNon-inhibitor0.9027
CYP450 2C19 inhibitorNon-inhibitor0.7489
CYP450 3A4 inhibitorNon-inhibitor0.7456
CYP450 inhibitory promiscuityLow CYP Inhibitory Promiscuity0.8156
Ames testNon AMES toxic0.6449
CarcinogenicityNon-carcinogens0.8816
BiodegradationNot ready biodegradable0.9949
Rat acute toxicity2.4818 LD50, mol/kg Not applicable
hERG inhibition (predictor I)Weak inhibitor0.8632
hERG inhibition (predictor II)Non-inhibitor0.759
ADMET data is predicted using admetSAR, a free tool for evaluating chemical ADMET properties. (23092397)

Spectra

Mass Spec (NIST)
Not Available
Spectra
SpectrumSpectrum TypeSplash Key
Predicted GC-MS Spectrum - GC-MSPredicted GC-MSsplash10-0fdp-3930000000-d886327398b63d0e72ec
Predicted MS/MS Spectrum - 10V, Positive (Annotated)Predicted LC-MS/MSsplash10-0udi-0090000000-5e3076b1b63c4889ad68
Predicted MS/MS Spectrum - 10V, Negative (Annotated)Predicted LC-MS/MSsplash10-004i-9000000000-b38cb9daea77c52457b5
Predicted MS/MS Spectrum - 20V, Positive (Annotated)Predicted LC-MS/MSsplash10-0udi-0190000000-f5623a6a5949b6136a2f
Predicted MS/MS Spectrum - 20V, Negative (Annotated)Predicted LC-MS/MSsplash10-004i-9000000000-55bddd96706e91df9290
Predicted MS/MS Spectrum - 40V, Positive (Annotated)Predicted LC-MS/MSsplash10-0zor-0910000000-8de42a0432bc9da5e234
Predicted MS/MS Spectrum - 40V, Negative (Annotated)Predicted LC-MS/MSsplash10-004i-9000000000-874254ca71d1b871a5e7
Predicted 1H NMR Spectrum1D NMRNot Applicable
Predicted 13C NMR Spectrum1D NMRNot Applicable
Chromatographic Properties
Collision Cross Sections (CCS)
AdductCCS Value (Å2)Source typeSource
[M-H]-137.13174
predicted
DeepCCS 1.0 (2019)
[M+H]+139.45026
predicted
DeepCCS 1.0 (2019)
[M+Na]+145.52359
predicted
DeepCCS 1.0 (2019)

Targets

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Kind
Protein
Organism
Humans
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 recept...
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. [Article]

Drug created at June 13, 2005 13:24 / Updated at June 12, 2020 16:52