NAV

RU78262

Identification

Generic Name
RU78262
DrugBank Accession Number
DB01947
Background

Not Available

Type
Small Molecule
Groups
Experimental
Structure
3D
Similar Structures
Weight
Average: 202.1012
Monoisotopic: 202.003109846
Chemical Formula
C7H7O5P
Synonyms
Not Available
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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 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 / 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
UP67646C7V
CAS number
Not Available
InChI Key
BYNSFVCWJXZPOW-UHFFFAOYSA-N
InChI
InChI=1S/C7H7O5P/c8-5-6-3-1-2-4-7(6)12-13(9,10)11/h1-5H,(H2,9,10,11)
IUPAC Name
(2-formylphenoxy)phosphonic acid
SMILES
OP(O)(=O)OC1=C(C=O)C=CC=C1

References

General References
Not Available
PubChem Compound
5287463
PubChem Substance
46507112
ChemSpider
4449840
BindingDB
14680
ChEMBL
CHEMBL286678
PDBe Ligand
262
PDB Entries
1o4d

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 Solubility4.44 mg/mLALOGPS
logP0.04ALOGPS
logP0.73Chemaxon
logS-1.7ALOGPS
pKa (Strongest Acidic)1.75Chemaxon
pKa (Strongest Basic)-7.3Chemaxon
Physiological Charge-2Chemaxon
Hydrogen Acceptor Count4Chemaxon
Hydrogen Donor Count2Chemaxon
Polar Surface Area83.83 Å2Chemaxon
Rotatable Bond Count3Chemaxon
Refractivity45.5 m3·mol-1Chemaxon
Polarizability16.33 Å3Chemaxon
Number of Rings1Chemaxon
Bioavailability1Chemaxon
Rule of FiveYesChemaxon
Ghose FilterYesChemaxon
Veber's RuleNoChemaxon
MDDR-like RuleNoChemaxon
Predicted ADMET Features
PropertyValueProbability
Human Intestinal Absorption+0.6233
Blood Brain Barrier+0.9387
Caco-2 permeable-0.63
P-glycoprotein substrateNon-substrate0.7117
P-glycoprotein inhibitor INon-inhibitor0.8809
P-glycoprotein inhibitor IINon-inhibitor0.9833
Renal organic cation transporterNon-inhibitor0.9231
CYP450 2C9 substrateNon-substrate0.773
CYP450 2D6 substrateNon-substrate0.848
CYP450 3A4 substrateNon-substrate0.6607
CYP450 1A2 substrateNon-inhibitor0.8548
CYP450 2C9 inhibitorNon-inhibitor0.8795
CYP450 2D6 inhibitorNon-inhibitor0.9169
CYP450 2C19 inhibitorNon-inhibitor0.8497
CYP450 3A4 inhibitorNon-inhibitor0.9625
CYP450 inhibitory promiscuityLow CYP Inhibitory Promiscuity0.9487
Ames testNon AMES toxic0.8766
CarcinogenicityNon-carcinogens0.7074
BiodegradationNot ready biodegradable0.5438
Rat acute toxicity2.3299 LD50, mol/kg Not applicable
hERG inhibition (predictor I)Weak inhibitor0.8657
hERG inhibition (predictor II)Non-inhibitor0.9224
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-MSsplash10-006t-9710000000-4b805690d364bb0d0b2c
Predicted MS/MS Spectrum - 10V, Positive (Annotated)Predicted LC-MS/MSsplash10-0udi-0190000000-8c145047d95302ae4a06
Predicted MS/MS Spectrum - 20V, Positive (Annotated)Predicted LC-MS/MSsplash10-001j-9000000000-a1714cde8adefb1696ee
Predicted MS/MS Spectrum - 10V, Negative (Annotated)Predicted LC-MS/MSsplash10-004i-9000000000-455d394fad6c23f2fb80
Predicted MS/MS Spectrum - 40V, Positive (Annotated)Predicted LC-MS/MSsplash10-0zfr-9200000000-31e54616db102a00176f
Predicted MS/MS Spectrum - 20V, Negative (Annotated)Predicted LC-MS/MSsplash10-004i-9000000000-d6b6f6f07cee6385abe7
Predicted MS/MS Spectrum - 40V, Negative (Annotated)Predicted LC-MS/MSsplash10-004i-9000000000-42e43f7148e4d33025c9
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]-118.61744
predicted
DeepCCS 1.0 (2019)
[M+H]+120.848305
predicted
DeepCCS 1.0 (2019)
[M+Na]+128.62932
predicted
DeepCCS 1.0 (2019)

Targets

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Details1. Proto-oncogene tyrosine-protein kinase Src
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