RU78299

Identification

Generic Name
RU78299
DrugBank Accession Number
DB03828
Background

Not Available

Type
Small Molecule
Groups
Experimental
Structure
Thumb
Weight
Average: 244.1379
Monoisotopic: 244.013674532
Chemical Formula
C9H9O6P
Synonyms
Not Available

Pharmacology

Indication

Not Available

Pharmacology
Reduce drug development failure rates
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Contraindications & Blackbox Warnings
Contraindications
Avoid life-threatening adverse drug events
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Avoid life-threatening adverse drug events & improve clinical decision support.
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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
Adverseeffects
Improve decision support & research outcomes
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Improve decision support & research outcomes with our structured adverse effects data.
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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 phenyl phosphates. These are aromatic organooxygen compounds containing a phosphate group, which is O-esterified with a phenyl group.
Kingdom
Organic compounds
Super Class
Organic acids and derivatives
Class
Organic phosphoric acids and derivatives
Sub Class
Phosphate esters
Direct Parent
Phenyl phosphates
Alternative Parents
Phenoxy compounds / Benzoyl derivatives / Benzaldehydes / Toluenes / Organic oxides / Hydrocarbon derivatives
Substituents
Aldehyde / Aromatic homomonocyclic compound / Aryl-aldehyde / Benzaldehyde / Benzenoid / Benzoyl / Hydrocarbon derivative / Monocyclic benzene moiety / Organic oxide / Organic oxygen compound
Molecular Framework
Aromatic homomonocyclic compounds
External Descriptors
Not Available
Affected organisms
Not Available

Chemical Identifiers

UNII
Not Available
CAS number
Not Available
InChI Key
NAYNUXXSJZLKPW-UHFFFAOYSA-N
InChI
InChI=1S/C9H9O6P/c1-6-2-7(4-10)9(8(3-6)5-11)15-16(12,13)14/h2-5H,1H3,(H2,12,13,14)
IUPAC Name
(2,6-diformyl-4-methylphenoxy)phosphonic acid
SMILES
CC1=CC(C=O)=C(OP(O)(O)=O)C(C=O)=C1

References

General References
Not Available
PubChem Compound
5287465
PubChem Substance
46506853
ChemSpider
4449841
BindingDB
14681
ChEMBL
CHEMBL421138
ZINC
ZINC000012503945
PDBe Ligand
299
PDB Entries
1o4e

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 Solubility1.17 mg/mLALOGPS
logP0.19ALOGPS
logP0.95ChemAxon
logS-2.3ALOGPS
pKa (Strongest Acidic)1.73ChemAxon
pKa (Strongest Basic)-7ChemAxon
Physiological Charge-2ChemAxon
Hydrogen Acceptor Count5ChemAxon
Hydrogen Donor Count2ChemAxon
Polar Surface Area100.9 Å2ChemAxon
Rotatable Bond Count4ChemAxon
Refractivity57.12 m3·mol-1ChemAxon
Polarizability20.34 Å3ChemAxon
Number of Rings1ChemAxon
Bioavailability1ChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Predicted ADMET Features
PropertyValueProbability
Human Intestinal Absorption+0.7431
Blood Brain Barrier+0.9171
Caco-2 permeable-0.6211
P-glycoprotein substrateNon-substrate0.6414
P-glycoprotein inhibitor INon-inhibitor0.8734
P-glycoprotein inhibitor IINon-inhibitor0.9842
Renal organic cation transporterNon-inhibitor0.9274
CYP450 2C9 substrateNon-substrate0.7048
CYP450 2D6 substrateNon-substrate0.8385
CYP450 3A4 substrateNon-substrate0.6294
CYP450 1A2 substrateNon-inhibitor0.8276
CYP450 2C9 inhibitorNon-inhibitor0.8611
CYP450 2D6 inhibitorNon-inhibitor0.9196
CYP450 2C19 inhibitorNon-inhibitor0.8415
CYP450 3A4 inhibitorNon-inhibitor0.9542
CYP450 inhibitory promiscuityLow CYP Inhibitory Promiscuity0.9427
Ames testNon AMES toxic0.8603
CarcinogenicityNon-carcinogens0.6685
BiodegradationNot ready biodegradable0.676
Rat acute toxicity2.3580 LD50, mol/kg Not applicable
hERG inhibition (predictor I)Weak inhibitor0.8484
hERG inhibition (predictor II)Non-inhibitor0.9165
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-MSNot Available
Predicted MS/MS Spectrum - 10V, Positive (Annotated)Predicted LC-MS/MSNot Available
Predicted MS/MS Spectrum - 20V, Positive (Annotated)Predicted LC-MS/MSNot Available
Predicted MS/MS Spectrum - 40V, Positive (Annotated)Predicted LC-MS/MSNot Available
Predicted MS/MS Spectrum - 10V, Negative (Annotated)Predicted LC-MS/MSNot Available
Predicted MS/MS Spectrum - 20V, Negative (Annotated)Predicted LC-MS/MSNot Available
Predicted MS/MS Spectrum - 40V, Negative (Annotated)Predicted LC-MS/MSNot Available

Targets

Drugtargets2
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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 on June 13, 2005 13:24 / Updated on June 12, 2020 16:52