Identification

Name
PASBN
Accession Number
DB03078  (EXPT02673)
Type
Small Molecule
Groups
Experimental
Description
Not Available
Structure
Thumb
Synonyms
Not Available
Categories
Not Available
UNII
Not Available
CAS number
Not Available
Weight
Average: 292.2238
Monoisotopic: 292.050060038
Chemical Formula
C14H13O5P
InChI Key
PWDTUFYQEUEVQD-UHFFFAOYSA-N
InChI
InChI=1S/C14H13O5P/c15-10-13-8-4-5-9-14(13)19-20(16,17)18-11-12-6-2-1-3-7-12/h1-10H,11H2,(H,16,17)
IUPAC Name
(benzyloxy)(2-formylphenoxy)phosphinic acid
SMILES
O[[email protected]@](=O)(OCC1=CC=CC=C1)OC1=C(C=O)C=CC=C1

Pharmacology

Indication
Not Available
Structured Indications
Not Available
Pharmacodynamics
Not Available
Mechanism of action
TargetActionsOrganism
UProto-oncogene tyrosine-protein kinase SrcNot AvailableHuman
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
Toxicity
Not Available
Affected organisms
Not Available
Pathways
Not Available
Pharmacogenomic Effects/ADRs
Not Available

Interactions

Drug Interactions
Not Available
Food Interactions
Not Available

References

General References
Not Available
External Links
PubChem Compound
5289215
PubChem Substance
46506627
ChemSpider
4451221
BindingDB
14688
ChEMBL
CHEMBL148630
HET
PSN
PDB Entries
1o4k

Clinical Trials

Clinical Trials
Not Available

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 Solubility0.441 mg/mLALOGPS
logP2.07ALOGPS
logP2.83ChemAxon
logS-2.8ALOGPS
pKa (Strongest Acidic)1.33ChemAxon
pKa (Strongest Basic)-7.3ChemAxon
Physiological Charge-1ChemAxon
Hydrogen Acceptor Count3ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area72.83 Å2ChemAxon
Rotatable Bond Count6ChemAxon
Refractivity74.59 m3·mol-1ChemAxon
Polarizability27.55 Å3ChemAxon
Number of Rings2ChemAxon
Bioavailability1ChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Predicted ADMET features
PropertyValueProbability
Human Intestinal Absorption+0.8803
Blood Brain Barrier+0.9708
Caco-2 permeable-0.5763
P-glycoprotein substrateNon-substrate0.734
P-glycoprotein inhibitor INon-inhibitor0.5797
P-glycoprotein inhibitor IINon-inhibitor0.8539
Renal organic cation transporterNon-inhibitor0.8392
CYP450 2C9 substrateNon-substrate0.7884
CYP450 2D6 substrateNon-substrate0.8444
CYP450 3A4 substrateNon-substrate0.5934
CYP450 1A2 substrateNon-inhibitor0.6659
CYP450 2C9 inhibitorNon-inhibitor0.675
CYP450 2D6 inhibitorNon-inhibitor0.9243
CYP450 2C19 inhibitorNon-inhibitor0.6766
CYP450 3A4 inhibitorNon-inhibitor0.9236
CYP450 inhibitory promiscuityLow CYP Inhibitory Promiscuity0.8014
Ames testNon AMES toxic0.6504
CarcinogenicityNon-carcinogens0.7387
BiodegradationNot ready biodegradable0.627
Rat acute toxicity2.0906 LD50, mol/kg Not applicable
hERG inhibition (predictor I)Weak inhibitor0.7923
hERG inhibition (predictor II)Non-inhibitor0.8671
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

Taxonomy

Description
This compound belongs to the class of organic compounds known as benzoyl derivatives. These are organic compounds containing an acyl moiety of benzoic acid with the formula (C6H5CO-).
Kingdom
Organic compounds
Super Class
Benzenoids
Class
Benzene and substituted derivatives
Sub Class
Benzoyl derivatives
Direct Parent
Benzoyl derivatives
Alternative Parents
Phenoxy compounds / Benzaldehydes / Monoalkyl phosphates / Organic oxides / Hydrocarbon derivatives
Substituents
Phenoxy compound / Benzoyl / Benzaldehyde / Monoalkyl phosphate / Aryl-aldehyde / Alkyl phosphate / Phosphoric acid ester / Organic phosphoric acid derivative / Organic oxygen compound / Organic oxide
Molecular Framework
Aromatic homomonocyclic compounds
External Descriptors
Not 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 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. [PubMed:10592235]

Drug created on June 13, 2005 07:24 / Updated on December 01, 2017 15:08