Identification
- Generic Name
- 3-[(4'-cyanobiphenyl-4-yl)oxy]-N-hydroxypropanamide
- DrugBank Accession Number
- DB08030
- Background
Not Available
- Type
- Small Molecule
- Groups
- Experimental
- Structure
Structure for 3-[(4'-cyanobiphenyl-4-yl)oxy]-N-hydroxypropanamide (DB08030)
- Weight
- Average: 282.294
Monoisotopic: 282.100442324 - Chemical Formula
- C16H14N2O3
- 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
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 UStromelysin-1 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
- Not Available
- Chemical TaxonomyProvided by Classyfire
- Description
- This compound belongs to the class of organic compounds known as biphenylcarbonitriles. These are organic compounds containing an acetonitrile with one hydrogen replaced by a biphenyl group.
- Kingdom
- Organic compounds
- Super Class
- Benzenoids
- Class
- Benzene and substituted derivatives
- Sub Class
- Biphenyls and derivatives
- Direct Parent
- Biphenylcarbonitriles
- Alternative Parents
- Phenoxy compounds / Phenol ethers / Benzonitriles / Alkyl aryl ethers / Hydroxamic acids / Nitriles / Organopnictogen compounds / Organic oxides / Hydrocarbon derivatives / Carbonyl compounds
- Substituents
- Alkyl aryl ether / Aromatic homomonocyclic compound / Benzonitrile / Biphenylcarbonitrile / Carbonitrile / Carbonyl group / Carboxylic acid derivative / Ether / Hydrocarbon derivative / Hydroxamic acid
- Molecular Framework
- Aromatic homomonocyclic compounds
- External Descriptors
- Not Available
- Affected organisms
- Not Available
Chemical Identifiers
- UNII
- Not Available
- CAS number
- Not Available
- InChI Key
- XZWFHJUEAVOHHG-UHFFFAOYSA-N
- InChI
- InChI=1S/C16H14N2O3/c17-11-12-1-3-13(4-2-12)14-5-7-15(8-6-14)21-10-9-16(19)18-20/h1-8,20H,9-10H2,(H,18,19)
- IUPAC Name
- 3-({4'-cyano-[1,1'-biphenyl]-4-yl}oxy)-N-hydroxypropanamide
- SMILES
- ONC(=O)CCOC1=CC=C(C=C1)C1=CC=C(C=C1)C#N
References
- General References
- Not Available
- External Links
- PubChem Compound
- 10039403
- PubChem Substance
- 99444501
- ChemSpider
- 8214967
- BindingDB
- 50096645
- ChEMBL
- CHEMBL38851
- ZINC
- ZINC000000022419
- PDBe Ligand
- JT6
- PDB Entries
- 2jt6
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 0.012 mg/mL ALOGPS logP 2.2 ALOGPS logP 2.22 ChemAxon logS -4.4 ALOGPS pKa (Strongest Acidic) 8.88 ChemAxon pKa (Strongest Basic) -4.8 ChemAxon Physiological Charge 0 ChemAxon Hydrogen Acceptor Count 4 ChemAxon Hydrogen Donor Count 2 ChemAxon Polar Surface Area 82.35 Å2 ChemAxon Rotatable Bond Count 5 ChemAxon Refractivity 77.75 m3·mol-1 ChemAxon Polarizability 29.9 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 + 0.995 Blood Brain Barrier + 0.9204 Caco-2 permeable - 0.6414 P-glycoprotein substrate Non-substrate 0.6916 P-glycoprotein inhibitor I Non-inhibitor 0.614 P-glycoprotein inhibitor II Non-inhibitor 0.5989 Renal organic cation transporter Non-inhibitor 0.8102 CYP450 2C9 substrate Non-substrate 0.8085 CYP450 2D6 substrate Non-substrate 0.774 CYP450 3A4 substrate Non-substrate 0.5 CYP450 1A2 substrate Inhibitor 0.5087 CYP450 2C9 inhibitor Non-inhibitor 0.8295 CYP450 2D6 inhibitor Non-inhibitor 0.6295 CYP450 2C19 inhibitor Non-inhibitor 0.6963 CYP450 3A4 inhibitor Non-inhibitor 0.6584 CYP450 inhibitory promiscuity High CYP Inhibitory Promiscuity 0.5 Ames test AMES toxic 0.7539 Carcinogenicity Non-carcinogens 0.786 Biodegradation Not ready biodegradable 0.9719 Rat acute toxicity 2.1679 LD50, mol/kg Not applicable hERG inhibition (predictor I) Weak inhibitor 0.9839 hERG inhibition (predictor II) Non-inhibitor 0.6722
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
- Zinc ion binding
- Specific Function
- Can degrade fibronectin, laminin, gelatins of type I, III, IV, and V; collagens III, IV, X, and IX, and cartilage proteoglycans. Activates procollagenase.
- Gene Name
- MMP3
- Uniprot ID
- P08254
- Uniprot Name
- Stromelysin-1
- Molecular Weight
- 53976.84 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 21:27 / Updated at June 12, 2020 16:52