Identification

Name
PAS219
Accession Number
DB03114  (EXPT00088)
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: 298.2714
Monoisotopic: 298.09701023
Chemical Formula
C14H19O5P
InChI Key
YBEVTZVQKMYQPM-UHFFFAOYSA-N
InChI
InChI=1S/C14H19O5P/c15-10-13-8-4-5-9-14(13)19-20(16,17)18-11-12-6-2-1-3-7-12/h4-5,8-10,12H,1-3,6-7,11H2,(H,16,17)
IUPAC Name
(cyclohexylmethoxy)(2-formylphenoxy)phosphinic acid
SMILES
O[[email protected]@](=O)(OCC1CCCCC1)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
5287461
PubChem Substance
46508764
ChemSpider
4449838
BindingDB
14685
ChEMBL
CHEMBL24811
HET
219
PDB Entries
1o4i

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 Solubility0.65 mg/mLALOGPS
logP2.34ALOGPS
logP3.22ChemAxon
logS-2.7ALOGPS
pKa (Strongest Acidic)1.37ChemAxon
pKa (Strongest Basic)-7.3ChemAxon
Physiological Charge-1ChemAxon
Hydrogen Acceptor Count3ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area72.83 Å2ChemAxon
Rotatable Bond Count6ChemAxon
Refractivity75.72 m3·mol-1ChemAxon
Polarizability29.55 Å3ChemAxon
Number of Rings2ChemAxon
Bioavailability1ChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Predicted ADMET features
PropertyValueProbability
Human Intestinal Absorption+0.8588
Blood Brain Barrier+0.9523
Caco-2 permeable-0.5657
P-glycoprotein substrateNon-substrate0.6709
P-glycoprotein inhibitor INon-inhibitor0.5092
P-glycoprotein inhibitor IINon-inhibitor0.6431
Renal organic cation transporterNon-inhibitor0.7793
CYP450 2C9 substrateNon-substrate0.796
CYP450 2D6 substrateNon-substrate0.8256
CYP450 3A4 substrateNon-substrate0.5397
CYP450 1A2 substrateNon-inhibitor0.6875
CYP450 2C9 inhibitorNon-inhibitor0.6045
CYP450 2D6 inhibitorNon-inhibitor0.9067
CYP450 2C19 inhibitorNon-inhibitor0.6034
CYP450 3A4 inhibitorNon-inhibitor0.8618
CYP450 inhibitory promiscuityLow CYP Inhibitory Promiscuity0.8469
Ames testNon AMES toxic0.6779
CarcinogenicityNon-carcinogens0.8176
BiodegradationNot ready biodegradable0.7366
Rat acute toxicity2.2524 LD50, mol/kg Not applicable
hERG inhibition (predictor I)Strong inhibitor0.5281
hERG inhibition (predictor II)Non-inhibitor0.6979
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