ISO24
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Identification
- Generic Name
- ISO24
- DrugBank Accession Number
- DB03628
- Background
Not Available
- Type
- Small Molecule
- Groups
- Experimental
- Structure
- Weight
- Average: 229.1696
Monoisotopic: 229.050394389 - Chemical Formula
- C9H12NO4P
- Synonyms
- Not Available
Pharmacology
- Indication
Not Available
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- Pharmacodynamics
Not Available
- Mechanism of action
Target Actions Organism UProto-oncogene tyrosine-protein kinase Src Not Available Humans - 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
- Improve decision support & research outcomesWith structured adverse effects data, including: blackbox warnings, adverse reactions, warning & precautions, & incidence rates. View sample adverse effects data in our new Data Library!Improve decision support & research outcomes with our structured adverse effects data.
- 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 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
- Aromatic homomonocyclic compound / Carbonic acid derivative / Hydrocarbon derivative / Monocyclic benzene moiety / Organic nitrogen compound / Organic oxide / Organic oxygen compound / Organonitrogen compound / Organooxygen compound / Organophosphonic acid
- Molecular Framework
- Aromatic homomonocyclic compounds
- External Descriptors
- Not Available
- Affected organisms
- Not Available
Chemical Identifiers
- UNII
- MM7HGA3EJM
- CAS number
- Not Available
- 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
References
- General References
- Not Available
- External Links
- PDB Entries
- 1o4j
Clinical Trials
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
Property Value Source Water Solubility 1.32 mg/mL ALOGPS logP 0.83 ALOGPS logP 1.58 Chemaxon logS -2.2 ALOGPS pKa (Strongest Acidic) 0.34 Chemaxon pKa (Strongest Basic) -7.1 Chemaxon Physiological Charge -2 Chemaxon Hydrogen Acceptor Count 4 Chemaxon Hydrogen Donor Count 3 Chemaxon Polar Surface Area 86.63 Å2 Chemaxon Rotatable Bond Count 3 Chemaxon Refractivity 56.99 m3·mol-1 Chemaxon Polarizability 21.52 Å3 Chemaxon Number of Rings 1 Chemaxon Bioavailability 1 Chemaxon Rule of Five Yes Chemaxon Ghose Filter Yes Chemaxon Veber's Rule No Chemaxon MDDR-like Rule No Chemaxon - Predicted ADMET Features
Property Value Probability Human Intestinal Absorption - 0.8524 Blood Brain Barrier + 0.8568 Caco-2 permeable - 0.6245 P-glycoprotein substrate Non-substrate 0.7204 P-glycoprotein inhibitor I Non-inhibitor 0.9504 P-glycoprotein inhibitor II Non-inhibitor 0.9706 Renal organic cation transporter Non-inhibitor 0.9766 CYP450 2C9 substrate Non-substrate 0.6901 CYP450 2D6 substrate Non-substrate 0.812 CYP450 3A4 substrate Non-substrate 0.6781 CYP450 1A2 substrate Non-inhibitor 0.5545 CYP450 2C9 inhibitor Non-inhibitor 0.8455 CYP450 2D6 inhibitor Non-inhibitor 0.9232 CYP450 2C19 inhibitor Non-inhibitor 0.8312 CYP450 3A4 inhibitor Non-inhibitor 0.9642 CYP450 inhibitory promiscuity Low CYP Inhibitory Promiscuity 0.9506 Ames test Non AMES toxic 0.6878 Carcinogenicity Non-carcinogens 0.6202 Biodegradation Not ready biodegradable 0.9799 Rat acute toxicity 1.8931 LD50, mol/kg Not applicable hERG inhibition (predictor I) Weak inhibitor 0.963 hERG inhibition (predictor II) Non-inhibitor 0.9521
Spectra
- Mass Spec (NIST)
- Not Available
- Spectra
Spectrum Spectrum Type Splash Key Predicted GC-MS Spectrum - GC-MS Predicted GC-MS splash10-00di-4940000000-162747b992ae0bf4f58e Predicted MS/MS Spectrum - 10V, Positive (Annotated) Predicted LC-MS/MS splash10-001i-0090000000-92c1b447bfeed7085a54 Predicted MS/MS Spectrum - 10V, Negative (Annotated) Predicted LC-MS/MS splash10-004i-4090000000-cc30f18f7dca2a5142f5 Predicted MS/MS Spectrum - 20V, Positive (Annotated) Predicted LC-MS/MS splash10-001i-0290000000-ff5098bc4cd341f5e527 Predicted MS/MS Spectrum - 20V, Negative (Annotated) Predicted LC-MS/MS splash10-03di-9000000000-507907057f2b5bdfc956 Predicted MS/MS Spectrum - 40V, Positive (Annotated) Predicted LC-MS/MS splash10-004i-9600000000-9d6bb4bdafc7a38c5a0e Predicted MS/MS Spectrum - 40V, Negative (Annotated) Predicted LC-MS/MS splash10-03di-9000000000-718561ad4e5839dec0a0 Predicted 1H NMR Spectrum 1D NMR Not Applicable Predicted 13C NMR Spectrum 1D NMR Not Applicable - Chromatographic Properties
Collision Cross Sections (CCS)
Adduct CCS Value (Å2) Source type Source [M-H]- 145.01814 predictedDeepCCS 1.0 (2019) [M+H]+ 147.41371 predictedDeepCCS 1.0 (2019) [M+Na]+ 153.36562 predictedDeepCCS 1.0 (2019)
Targets
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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
- 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