2-METHYLCARBAMOYL-3-(4-PHOSPHONOOXY-PHENYL)-CYCLOPROPANECARBOXYLIC ACID
Star0
Identification
- Generic Name
- 2-METHYLCARBAMOYL-3-(4-PHOSPHONOOXY-PHENYL)-CYCLOPROPANECARBOXYLIC ACID
- DrugBank Accession Number
- DB08434
- Background
Not Available
- Type
- Small Molecule
- Groups
- Experimental
- Structure
- Weight
- Average: 315.2158
Monoisotopic: 315.050788319 - Chemical Formula
- C12H14NO7P
- Synonyms
- Not Available
Pharmacology
- Indication
Not Available
Reduce drug development failure ratesBuild, train, & validate machine-learning modelswith evidence-based and structured datasets.Build, train, & validate predictive machine-learning models with structured datasets.- Contraindications & Blackbox Warnings
- Prevent Adverse Drug Events TodayTap into our Clinical API for life-saving information on contraindications & blackbox warnings, population restrictions, harmful risks, & more.Avoid life-threatening adverse drug events with our Clinical API
- Pharmacodynamics
Not Available
- Mechanism of action
Target Actions Organism UTyrosine-protein kinase transforming protein Src Not Available RSV-SRA - 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 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 / Cyclopropanecarboxylic acids / Secondary carboxylic acid amides / Monocarboxylic acids and derivatives / Carboxylic acids / Organopnictogen compounds / Organonitrogen compounds / Organic oxides / Hydrocarbon derivatives / Carbonyl compounds
- Substituents
- Aromatic homomonocyclic compound / Benzenoid / Carbonyl group / Carboxamide group / Carboxylic acid / Carboxylic acid derivative / Cyclopropanecarboxylic acid / Cyclopropanecarboxylic acid or derivatives / Hydrocarbon derivative / Monocarboxylic acid or derivatives
- Molecular Framework
- Aromatic homomonocyclic compounds
- External Descriptors
- Not Available
- Affected organisms
- Not Available
Chemical Identifiers
- UNII
- Not Available
- CAS number
- Not Available
- InChI Key
- GIIUHKRUTUSHAB-IVZWLZJFSA-N
- InChI
- InChI=1S/C12H14NO7P/c1-13-11(14)9-8(10(9)12(15)16)6-2-4-7(5-3-6)20-21(17,18)19/h2-5,8-10H,1H3,(H,13,14)(H,15,16)(H2,17,18,19)/t8-,9+,10+/m0/s1
- IUPAC Name
- (1R,2R,3S)-2-(methylcarbamoyl)-3-[4-(phosphonooxy)phenyl]cyclopropane-1-carboxylic acid
- SMILES
- [H][C@]1(C(O)=O)[C@]([H])(C(=O)NC)[C@]1([H])C1=CC=C(OP(O)(O)=O)C=C1
References
- General References
- Not Available
- External Links
- PubChem Compound
- 5289221
- PubChem Substance
- 99444905
- ChemSpider
- 4451226
- ZINC
- ZINC000033821484
- PDBe Ligand
- AY0
- PDB Entries
- 1is0
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 0.89 mg/mL ALOGPS logP -0.33 ALOGPS logP -0.34 Chemaxon logS -2.6 ALOGPS pKa (Strongest Acidic) 1.78 Chemaxon pKa (Strongest Basic) -2 Chemaxon Physiological Charge -3 Chemaxon Hydrogen Acceptor Count 6 Chemaxon Hydrogen Donor Count 4 Chemaxon Polar Surface Area 133.16 Å2 Chemaxon Rotatable Bond Count 5 Chemaxon Refractivity 70.5 m3·mol-1 Chemaxon Polarizability 27.92 Å3 Chemaxon Number of Rings 2 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 + 0.5482 Blood Brain Barrier + 0.8651 Caco-2 permeable - 0.5882 P-glycoprotein substrate Non-substrate 0.7873 P-glycoprotein inhibitor I Non-inhibitor 0.9547 P-glycoprotein inhibitor II Non-inhibitor 0.9848 Renal organic cation transporter Non-inhibitor 0.9523 CYP450 2C9 substrate Non-substrate 0.6706 CYP450 2D6 substrate Non-substrate 0.7747 CYP450 3A4 substrate Non-substrate 0.521 CYP450 1A2 substrate Non-inhibitor 0.7057 CYP450 2C9 inhibitor Non-inhibitor 0.793 CYP450 2D6 inhibitor Non-inhibitor 0.9204 CYP450 2C19 inhibitor Non-inhibitor 0.8649 CYP450 3A4 inhibitor Non-inhibitor 0.9234 CYP450 inhibitory promiscuity Low CYP Inhibitory Promiscuity 0.959 Ames test Non AMES toxic 0.6402 Carcinogenicity Non-carcinogens 0.7359 Biodegradation Not ready biodegradable 0.7644 Rat acute toxicity 2.6787 LD50, mol/kg Not applicable hERG inhibition (predictor I) Weak inhibitor 0.983 hERG inhibition (predictor II) Non-inhibitor 0.9371
Spectra
- Mass Spec (NIST)
- Not Available
- Spectra
Spectrum Spectrum Type Splash Key Predicted GC-MS Spectrum - GC-MS Predicted GC-MS splash10-000l-3490000000-ca9a3ecf54b858d0a5c3 Predicted MS/MS Spectrum - 10V, Positive (Annotated) Predicted LC-MS/MS splash10-00r5-0093000000-efc8ee1cf77de248e277 Predicted MS/MS Spectrum - 10V, Negative (Annotated) Predicted LC-MS/MS splash10-0w4i-3090000000-90760fd4a781096361a2 Predicted MS/MS Spectrum - 20V, Positive (Annotated) Predicted LC-MS/MS splash10-03di-0090000000-b056d150cfc886935138 Predicted MS/MS Spectrum - 20V, Negative (Annotated) Predicted LC-MS/MS splash10-01t9-4090000000-d486f12a10c4aaa5e4ff Predicted MS/MS Spectrum - 40V, Positive (Annotated) Predicted LC-MS/MS splash10-03dj-8190000000-0ad6c9d8da75710f4a3d Predicted MS/MS Spectrum - 40V, Negative (Annotated) Predicted LC-MS/MS splash10-004i-9010000000-b1056ccb719ee10ffe3b 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]- 166.95094 predictedDeepCCS 1.0 (2019) [M+H]+ 169.34651 predictedDeepCCS 1.0 (2019) [M+Na]+ 175.25905 predictedDeepCCS 1.0 (2019)
Targets
Build, predict & validate machine-learning models
Use our structured and evidence-based datasets to unlock newinsights and accelerate drug research.
Use our structured and evidence-based datasets to unlock new insights and accelerate drug research.
- Kind
- Protein
- Organism
- RSV-SRA
- Pharmacological action
- Unknown
- General Function
- Non-membrane spanning protein tyrosine kinase activity
- Specific Function
- This phosphoprotein, required for both the initiation and the maintenance of neoplastic transformation, is a protein kinase that catalyzes the phosphorylation of tyrosine residues in vitro.
- Gene Name
- V-SRC
- Uniprot ID
- P00524
- Uniprot Name
- Tyrosine-protein kinase transforming protein Src
- Molecular Weight
- 58877.475 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 September 15, 2010 21:31 / Updated at June 12, 2020 16:52