DPI59
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Identification
- Generic Name
- DPI59
- DrugBank Accession Number
- DB03217
- Background
Not Available
- Type
- Small Molecule
- Groups
- Experimental
- Structure
- Weight
- Average: 238.1764
Monoisotopic: 238.039495352 - Chemical Formula
- C11H11O4P
- 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 naphthalenes. These are compounds containing a naphthalene moiety, which consists of two fused benzene rings.
- Kingdom
- Organic compounds
- Super Class
- Benzenoids
- Class
- Naphthalenes
- Sub Class
- Not Available
- Direct Parent
- Naphthalenes
- Alternative Parents
- Organic phosphonic acids / Organopnictogen compounds / Organophosphorus compounds / Organic oxides / Hydrocarbon derivatives / Aromatic alcohols
- Substituents
- Aromatic alcohol / Aromatic homopolycyclic compound / Hydrocarbon derivative / Naphthalene / Organic oxide / Organic oxygen compound / Organooxygen compound / Organophosphonic acid / Organophosphonic acid derivative / Organophosphorus compound
- Molecular Framework
- Aromatic homopolycyclic compounds
- External Descriptors
- Not Available
- Affected organisms
- Not Available
Chemical Identifiers
- UNII
- Not Available
- CAS number
- Not Available
- InChI Key
- AXIBZLYWMBUYRV-NSHDSACASA-N
- InChI
- InChI=1S/C11H11O4P/c12-11(16(13,14)15)10-7-3-5-8-4-1-2-6-9(8)10/h1-7,11-12H,(H2,13,14,15)/t11-/m0/s1
- IUPAC Name
- [(S)-hydroxy(naphthalen-1-yl)methyl]phosphonic acid
- SMILES
- [H][C@@](O)(C1=CC=CC2=CC=CC=C12)P(O)(O)=O
References
- General References
- Not Available
- External Links
- PubChem Compound
- 447531
- PubChem Substance
- 46508128
- ChemSpider
- 394593
- ZINC
- ZINC000002047566
- PDBe Ligand
- I59
- PDB Entries
- 1o4g
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 1.83 mg/mL ALOGPS logP 0.89 ALOGPS logP 1.18 Chemaxon logS -2.1 ALOGPS pKa (Strongest Acidic) 1.22 Chemaxon pKa (Strongest Basic) -4.2 Chemaxon Physiological Charge -1 Chemaxon Hydrogen Acceptor Count 4 Chemaxon Hydrogen Donor Count 3 Chemaxon Polar Surface Area 77.76 Å2 Chemaxon Rotatable Bond Count 2 Chemaxon Refractivity 59.74 m3·mol-1 Chemaxon Polarizability 21.8 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 + 0.6429 Blood Brain Barrier + 0.8709 Caco-2 permeable - 0.6672 P-glycoprotein substrate Non-substrate 0.6446 P-glycoprotein inhibitor I Non-inhibitor 0.9442 P-glycoprotein inhibitor II Non-inhibitor 0.9919 Renal organic cation transporter Non-inhibitor 0.9351 CYP450 2C9 substrate Non-substrate 0.7654 CYP450 2D6 substrate Non-substrate 0.8415 CYP450 3A4 substrate Non-substrate 0.6455 CYP450 1A2 substrate Non-inhibitor 0.7122 CYP450 2C9 inhibitor Non-inhibitor 0.8154 CYP450 2D6 inhibitor Non-inhibitor 0.8996 CYP450 2C19 inhibitor Non-inhibitor 0.8534 CYP450 3A4 inhibitor Non-inhibitor 0.9203 CYP450 inhibitory promiscuity Low CYP Inhibitory Promiscuity 0.9092 Ames test Non AMES toxic 0.6418 Carcinogenicity Non-carcinogens 0.6718 Biodegradation Not ready biodegradable 0.9743 Rat acute toxicity 1.9735 LD50, mol/kg Not applicable hERG inhibition (predictor I) Weak inhibitor 0.9428 hERG inhibition (predictor II) Non-inhibitor 0.839
Spectra
- Mass Spec (NIST)
- Not Available
- Spectra
Spectrum Spectrum Type Splash Key Predicted GC-MS Spectrum - GC-MS Predicted GC-MS splash10-0a6r-4930000000-5b1a834407c36e1cd2b8 Predicted MS/MS Spectrum - 10V, Positive (Annotated) Predicted LC-MS/MS splash10-0a4i-0910000000-2684ab6b7f27a4862f54 Predicted MS/MS Spectrum - 10V, Negative (Annotated) Predicted LC-MS/MS splash10-000i-6090000000-6fad82b0242b9dcf03ae Predicted MS/MS Spectrum - 20V, Positive (Annotated) Predicted LC-MS/MS splash10-0a4i-0920000000-f5f673a927eb066958df Predicted MS/MS Spectrum - 20V, Negative (Annotated) Predicted LC-MS/MS splash10-03fr-9000000000-f153af535c754d752140 Predicted MS/MS Spectrum - 40V, Positive (Annotated) Predicted LC-MS/MS splash10-0ufr-1900000000-ec8186eda05cf79190d4 Predicted MS/MS Spectrum - 40V, Negative (Annotated) Predicted LC-MS/MS splash10-03fr-9400000000-d0af2ed4d36b1b269b83 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]- 145.033 predictedDeepCCS 1.0 (2019) [M+H]+ 147.42857 predictedDeepCCS 1.0 (2019) [M+Na]+ 153.3411 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