Identification
- Generic Name
- Diphenylacetic acid
- DrugBank Accession Number
- DB03588
- Background
Not Available
- Type
- Small Molecule
- Groups
- Experimental
- Structure
Structure for Diphenylacetic acid (DB03588)
- Weight
- Average: 212.2439
Monoisotopic: 212.083729628 - Chemical Formula
- C14H12O2
- Synonyms
- 2,2-diphenylacetic acid
- α-phenylbenzeneacetic acid
- External IDs
- NSC-120417
- NSC-8742
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
Avoid life-threatening adverse drug eventsImprove clinical decision support with information on contraindications & blackbox warnings, population restrictions, harmful risks, & more.Avoid life-threatening adverse drug events & improve clinical decision support.- Pharmacodynamics
Not Available
- Mechanism of action
Target Actions Organism UCathepsin B 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.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
- Chemical TaxonomyProvided by Classyfire
- Description
- This compound belongs to the class of organic compounds known as diphenylmethanes. These are compounds containing a diphenylmethane moiety, which consists of a methane wherein two hydrogen atoms are replaced by two phenyl groups.
- Kingdom
- Organic compounds
- Super Class
- Benzenoids
- Class
- Benzene and substituted derivatives
- Sub Class
- Diphenylmethanes
- Direct Parent
- Diphenylmethanes
- Alternative Parents
- Monocarboxylic acids and derivatives / Carboxylic acids / Organic oxides / Hydrocarbon derivatives / Carbonyl compounds
- Substituents
- Aromatic homomonocyclic compound / Carbonyl group / Carboxylic acid / Carboxylic acid derivative / Diphenylmethane / Hydrocarbon derivative / Monocarboxylic acid or derivatives / Organic oxide / Organic oxygen compound / Organooxygen compound
- Molecular Framework
- Aromatic homomonocyclic compounds
- External Descriptors
- monocarboxylic acid (CHEBI:41967)
- Affected organisms
- Not Available
Chemical Identifiers
- UNII
- 658NCZ0NKO
- CAS number
- 117-34-0
- InChI Key
- PYHXGXCGESYPCW-UHFFFAOYSA-N
- InChI
- InChI=1S/C14H12O2/c15-14(16)13(11-7-3-1-4-8-11)12-9-5-2-6-10-12/h1-10,13H,(H,15,16)
- IUPAC Name
- 2,2-diphenylacetic acid
- SMILES
- OC(=O)C(C1=CC=CC=C1)C1=CC=CC=C1
References
- General References
- Not Available
- External Links
- PubChem Compound
- 8333
- PubChem Substance
- 46507444
- ChemSpider
- 8030
- ChEBI
- 41967
- ChEMBL
- CHEMBL1232181
- ZINC
- ZINC000000034687
- PDBe Ligand
- DFA
- PDB Entries
- 1gmy / 5ru1
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 0.102 mg/mL ALOGPS logP 2.79 ALOGPS logP 3.29 Chemaxon logS -3.3 ALOGPS pKa (Strongest Acidic) 4.43 Chemaxon Physiological Charge -1 Chemaxon Hydrogen Acceptor Count 2 Chemaxon Hydrogen Donor Count 1 Chemaxon Polar Surface Area 37.3 Å2 Chemaxon Rotatable Bond Count 3 Chemaxon Refractivity 62.04 m3·mol-1 Chemaxon Polarizability 22.61 Å3 Chemaxon Number of Rings 2 Chemaxon Bioavailability 1 Chemaxon Rule of Five Yes Chemaxon Ghose Filter Yes Chemaxon Veber's Rule Yes Chemaxon MDDR-like Rule No Chemaxon - Predicted ADMET Features
Property Value Probability Human Intestinal Absorption + 0.9905 Blood Brain Barrier + 0.9641 Caco-2 permeable + 0.9336 P-glycoprotein substrate Non-substrate 0.8137 P-glycoprotein inhibitor I Non-inhibitor 0.9766 P-glycoprotein inhibitor II Non-inhibitor 0.9861 Renal organic cation transporter Non-inhibitor 0.8753 CYP450 2C9 substrate Non-substrate 0.7606 CYP450 2D6 substrate Non-substrate 0.9674 CYP450 3A4 substrate Non-substrate 0.8129 CYP450 1A2 substrate Inhibitor 0.5281 CYP450 2C9 inhibitor Non-inhibitor 0.9547 CYP450 2D6 inhibitor Non-inhibitor 0.9562 CYP450 2C19 inhibitor Non-inhibitor 0.9492 CYP450 3A4 inhibitor Non-inhibitor 0.9755 CYP450 inhibitory promiscuity Low CYP Inhibitory Promiscuity 0.9359 Ames test Non AMES toxic 0.9905 Carcinogenicity Non-carcinogens 0.6016 Biodegradation Ready biodegradable 0.6857 Rat acute toxicity 1.7302 LD50, mol/kg Not applicable hERG inhibition (predictor I) Weak inhibitor 0.9724 hERG inhibition (predictor II) Non-inhibitor 0.9716
Spectra
- Mass Spec (NIST)
- Not Available
- Spectra
Spectrum Spectrum Type Splash Key Predicted GC-MS Spectrum - GC-MS Predicted GC-MS Not Available GC-MS Spectrum - EI-B GC-MS splash10-014i-0910000000-5402c61b553fa7bf5889 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 LC-MS/MS Spectrum - LC-ESI-qTof , Positive LC-MS/MS Not Available MS/MS Spectrum - , positive LC-MS/MS splash10-0gb9-0900000000-3ad57332028129a72b67
Targets
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Use our structured and evidence-based datasets to unlock newinsights and accelerate drug research.
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- Kind
- Protein
- Organism
- Humans
- Pharmacological action
- Unknown
- General Function
- Proteoglycan binding
- Specific Function
- Thiol protease which is believed to participate in intracellular degradation and turnover of proteins. Has also been implicated in tumor invasion and metastasis.
- Gene Name
- CTSB
- Uniprot ID
- P07858
- Uniprot Name
- Cathepsin B
- Molecular Weight
- 37821.35 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