Identification
- Generic Name
- Alpha-Benzyl-Aminobenzyl-Phosphonic Acid
- DrugBank Accession Number
- DB03577
- Background
Not Available
- Type
- Small Molecule
- Groups
- Experimental
- Structure
Structure for Alpha-Benzyl-Aminobenzyl-Phosphonic Acid (DB03577)
- Weight
- Average: 277.2555
Monoisotopic: 277.086779895 - Chemical Formula
- C14H16NO3P
- 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 UProstatic acid phosphatase 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 / Dialkylamines / Organopnictogen compounds / Organophosphorus compounds / Organic oxides / Hydrocarbon derivatives
- Substituents
- Amine / Aromatic homomonocyclic compound / Hydrocarbon derivative / Monocyclic benzene moiety / Organic nitrogen compound / Organic oxide / Organic oxygen compound / Organonitrogen compound / Organophosphonic acid / Organophosphonic acid derivative
- Molecular Framework
- Aromatic homomonocyclic compounds
- External Descriptors
- Not Available
- Affected organisms
- Not Available
Chemical Identifiers
- UNII
- Not Available
- CAS number
- Not Available
- InChI Key
- SLMGIUOAZCYKPE-CQSZACIVSA-N
- InChI
- InChI=1S/C14H16NO3P/c16-19(17,18)14(13-9-5-2-6-10-13)15-11-12-7-3-1-4-8-12/h1-10,14-15H,11H2,(H2,16,17,18)/t14-/m1/s1
- IUPAC Name
- [(R)-(benzylamino)(phenyl)methyl]phosphonic acid
- SMILES
- [H][C@](NCC1=CC=CC=C1)(C1=CC=CC=C1)P(O)(O)=O
References
- General References
- Not Available
- External Links
- PubChem Compound
- 447336
- PubChem Substance
- 46508262
- ChemSpider
- 394466
- ChEMBL
- CHEMBL1186230
- PDBe Ligand
- 2BF
- PDB Entries
- 1nd5
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 0.524 mg/mL ALOGPS logP 1.05 ALOGPS logP 0.91 Chemaxon logS -2.7 ALOGPS pKa (Strongest Acidic) -0.72 Chemaxon pKa (Strongest Basic) 6.37 Chemaxon Physiological Charge -1 Chemaxon Hydrogen Acceptor Count 4 Chemaxon Hydrogen Donor Count 3 Chemaxon Polar Surface Area 69.56 Å2 Chemaxon Rotatable Bond Count 5 Chemaxon Refractivity 74.33 m3·mol-1 Chemaxon Polarizability 26.98 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 - 0.5233 Blood Brain Barrier + 0.7721 Caco-2 permeable - 0.5849 P-glycoprotein substrate Non-substrate 0.6646 P-glycoprotein inhibitor I Non-inhibitor 0.9197 P-glycoprotein inhibitor II Non-inhibitor 0.9444 Renal organic cation transporter Non-inhibitor 0.826 CYP450 2C9 substrate Non-substrate 0.6679 CYP450 2D6 substrate Non-substrate 0.7893 CYP450 3A4 substrate Non-substrate 0.7281 CYP450 1A2 substrate Non-inhibitor 0.5862 CYP450 2C9 inhibitor Non-inhibitor 0.8811 CYP450 2D6 inhibitor Non-inhibitor 0.8881 CYP450 2C19 inhibitor Non-inhibitor 0.8853 CYP450 3A4 inhibitor Non-inhibitor 0.8469 CYP450 inhibitory promiscuity Low CYP Inhibitory Promiscuity 0.7633 Ames test Non AMES toxic 0.7717 Carcinogenicity Non-carcinogens 0.6948 Biodegradation Not ready biodegradable 0.9534 Rat acute toxicity 2.1705 LD50, mol/kg Not applicable hERG inhibition (predictor I) Weak inhibitor 0.8133 hERG inhibition (predictor II) Non-inhibitor 0.7925
Spectra
- Mass Spec (NIST)
- Not Available
- Spectra
Spectrum Spectrum Type Splash Key Predicted GC-MS Spectrum - GC-MS Predicted GC-MS Not Available Predicted MS/MS Spectrum - 10V, Positive (Annotated) Predicted LC-MS/MS Not Available Predicted MS/MS Spectrum - 20V, Positive (Annotated) Predicted LC-MS/MS Not Available Predicted MS/MS Spectrum - 40V, Positive (Annotated) Predicted LC-MS/MS Not Available Predicted MS/MS Spectrum - 10V, Negative (Annotated) Predicted LC-MS/MS Not Available Predicted MS/MS Spectrum - 20V, Negative (Annotated) Predicted LC-MS/MS Not Available Predicted MS/MS Spectrum - 40V, Negative (Annotated) Predicted LC-MS/MS Not Available
Targets
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- Kind
- Protein
- Organism
- Humans
- Pharmacological action
- Unknown
- General Function
- Thiamine phosphate phosphatase activity
- Specific Function
- A non-specific tyrosine phosphatase that dephosphorylates a diverse number of substrates under acidic conditions (pH 4-6) including alkyl, aryl, and acyl orthophosphate monoesters and phosphorylate...
- Gene Name
- ACPP
- Uniprot ID
- P15309
- Uniprot Name
- Prostatic acid phosphatase
- Molecular Weight
- 44565.715 Da
References
- Overington JP, Al-Lazikani B, Hopkins AL: How many drug targets are there? Nat Rev Drug Discov. 2006 Dec;5(12):993-6. [Article]
- Imming P, Sinning C, Meyer A: Drugs, their targets and the nature and number of drug targets. Nat Rev Drug Discov. 2006 Oct;5(10):821-34. [Article]
- 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