Identification

Name
ISO24
Accession Number
DB03628  (EXPT01930)
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: 229.1696
Monoisotopic: 229.050394389
Chemical Formula
C9H12NO4P
InChI Key
KGNSYMGWPCEFDZ-UHFFFAOYSA-N
InChI
InChI=1S/C9H12NO4P/c1-2-7-3-5-8(6-4-7)10-9(11)15(12,13)14/h3-6H,2H2,1H3,(H,10,11)(H2,12,13,14)
IUPAC Name
[(4-ethylphenyl)carbamoyl]phosphonic acid
SMILES
CCC1=CC=C(NC(=O)P(O)(O)=O)C=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
447534
PubChem Substance
46507046
ChemSpider
394596
BindingDB
14687
ChEMBL
CHEMBL284362
HET
IS2
PDB Entries
1o4j

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 Solubility1.32 mg/mLALOGPS
logP0.83ALOGPS
logP1.58ChemAxon
logS-2.2ALOGPS
pKa (Strongest Acidic)0.34ChemAxon
pKa (Strongest Basic)-7.1ChemAxon
Physiological Charge-2ChemAxon
Hydrogen Acceptor Count4ChemAxon
Hydrogen Donor Count3ChemAxon
Polar Surface Area86.63 Å2ChemAxon
Rotatable Bond Count3ChemAxon
Refractivity56.99 m3·mol-1ChemAxon
Polarizability21.52 Å3ChemAxon
Number of Rings1ChemAxon
Bioavailability1ChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Predicted ADMET features
PropertyValueProbability
Human Intestinal Absorption-0.8524
Blood Brain Barrier+0.8568
Caco-2 permeable-0.6245
P-glycoprotein substrateNon-substrate0.7204
P-glycoprotein inhibitor INon-inhibitor0.9504
P-glycoprotein inhibitor IINon-inhibitor0.9706
Renal organic cation transporterNon-inhibitor0.9766
CYP450 2C9 substrateNon-substrate0.6901
CYP450 2D6 substrateNon-substrate0.812
CYP450 3A4 substrateNon-substrate0.6781
CYP450 1A2 substrateNon-inhibitor0.5545
CYP450 2C9 inhibitorNon-inhibitor0.8455
CYP450 2D6 inhibitorNon-inhibitor0.9232
CYP450 2C19 inhibitorNon-inhibitor0.8312
CYP450 3A4 inhibitorNon-inhibitor0.9642
CYP450 inhibitory promiscuityLow CYP Inhibitory Promiscuity0.9506
Ames testNon AMES toxic0.6878
CarcinogenicityNon-carcinogens0.6202
BiodegradationNot ready biodegradable0.9799
Rat acute toxicity1.8931 LD50, mol/kg Not applicable
hERG inhibition (predictor I)Weak inhibitor0.963
hERG inhibition (predictor II)Non-inhibitor0.9521
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 benzene and substituted derivatives. These are aromatic compounds containing one monocyclic ring system consisting of benzene.
Kingdom
Organic compounds
Super Class
Benzenoids
Class
Benzene and substituted derivatives
Sub Class
Not Available
Direct Parent
Benzene and substituted derivatives
Alternative Parents
Organic phosphonic acids / Organic carbonic acids and derivatives / Organopnictogen compounds / Organophosphorus compounds / Organooxygen compounds / Organonitrogen compounds / Organic oxides / Hydrocarbon derivatives
Substituents
Monocyclic benzene moiety / Organophosphonic acid derivative / Organophosphonic acid / Carbonic acid derivative / Organic nitrogen compound / Organic oxygen compound / Organopnictogen compound / Organic oxide / Hydrocarbon derivative / Organophosphorus compound
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 15:16