PASBN
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Identification
- Generic Name
- PASBN
- DrugBank Accession Number
- DB03078
- Background
Not Available
- Type
- Small Molecule
- Groups
- Experimental
- Structure
- Weight
- Average: 292.2238
Monoisotopic: 292.050060038 - Chemical Formula
- C14H13O5P
- 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 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
- Aldehyde / Alkyl phosphate / Aromatic homomonocyclic compound / Aryl-aldehyde / Benzaldehyde / Benzoyl / Hydrocarbon derivative / Monoalkyl phosphate / Organic oxide / Organic oxygen compound
- Molecular Framework
- Aromatic homomonocyclic compounds
- External Descriptors
- Not Available
- Affected organisms
- Not Available
Chemical Identifiers
- UNII
- Not Available
- CAS number
- Not Available
- InChI Key
- PWDTUFYQEUEVQD-UHFFFAOYSA-N
- InChI
- InChI=1S/C14H13O5P/c15-10-13-8-4-5-9-14(13)19-20(16,17)18-11-12-6-2-1-3-7-12/h1-10H,11H2,(H,16,17)
- IUPAC Name
- (benzyloxy)(2-formylphenoxy)phosphinic acid
- SMILES
- O[P@@](=O)(OCC1=CC=CC=C1)OC1=C(C=O)C=CC=C1
References
- General References
- Not Available
- External Links
- PubChem Compound
- 5289215
- PubChem Substance
- 46506627
- ChemSpider
- 4451221
- BindingDB
- 14688
- ChEMBL
- CHEMBL148630
- ZINC
- ZINC000012503012
- PDBe Ligand
- PSN
- PDB Entries
- 1o4k
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 0.441 mg/mL ALOGPS logP 2.07 ALOGPS logP 2.83 Chemaxon logS -2.8 ALOGPS pKa (Strongest Acidic) 1.33 Chemaxon pKa (Strongest Basic) -7.3 Chemaxon Physiological Charge -1 Chemaxon Hydrogen Acceptor Count 3 Chemaxon Hydrogen Donor Count 1 Chemaxon Polar Surface Area 72.83 Å2 Chemaxon Rotatable Bond Count 6 Chemaxon Refractivity 74.59 m3·mol-1 Chemaxon Polarizability 27.55 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 + 0.8803 Blood Brain Barrier + 0.9708 Caco-2 permeable - 0.5763 P-glycoprotein substrate Non-substrate 0.734 P-glycoprotein inhibitor I Non-inhibitor 0.5797 P-glycoprotein inhibitor II Non-inhibitor 0.8539 Renal organic cation transporter Non-inhibitor 0.8392 CYP450 2C9 substrate Non-substrate 0.7884 CYP450 2D6 substrate Non-substrate 0.8444 CYP450 3A4 substrate Non-substrate 0.5934 CYP450 1A2 substrate Non-inhibitor 0.6659 CYP450 2C9 inhibitor Non-inhibitor 0.675 CYP450 2D6 inhibitor Non-inhibitor 0.9243 CYP450 2C19 inhibitor Non-inhibitor 0.6766 CYP450 3A4 inhibitor Non-inhibitor 0.9236 CYP450 inhibitory promiscuity Low CYP Inhibitory Promiscuity 0.8014 Ames test Non AMES toxic 0.6504 Carcinogenicity Non-carcinogens 0.7387 Biodegradation Not ready biodegradable 0.627 Rat acute toxicity 2.0906 LD50, mol/kg Not applicable hERG inhibition (predictor I) Weak inhibitor 0.7923 hERG inhibition (predictor II) Non-inhibitor 0.8671
Spectra
- Mass Spec (NIST)
- Not Available
- Spectra
Spectrum Spectrum Type Splash Key Predicted GC-MS Spectrum - GC-MS Predicted GC-MS splash10-0076-9730000000-1144ffa30f3e58cbce02 Predicted MS/MS Spectrum - 10V, Positive (Annotated) Predicted LC-MS/MS splash10-0006-0090000000-8842ccc052b2045b61a8 Predicted MS/MS Spectrum - 10V, Negative (Annotated) Predicted LC-MS/MS splash10-03di-9000000000-fe8c108478d545670ba2 Predicted MS/MS Spectrum - 20V, Negative (Annotated) Predicted LC-MS/MS splash10-03di-9000000000-0c9a7b76bfb96cd15de6 Predicted MS/MS Spectrum - 20V, Positive (Annotated) Predicted LC-MS/MS splash10-0006-9220000000-7a42b7565dcf4e9759ad Predicted MS/MS Spectrum - 40V, Negative (Annotated) Predicted LC-MS/MS splash10-03fr-9000000000-80618c411dfeff187ed7 Predicted MS/MS Spectrum - 40V, Positive (Annotated) Predicted LC-MS/MS splash10-0006-9310000000-3960485610ed7b14adf8 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]- 156.53221 predictedDeepCCS 1.0 (2019) [M+H]+ 158.8904 predictedDeepCCS 1.0 (2019) [M+Na]+ 165.18999 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