This drug entry is a stub and has not been fully annotated. It is scheduled to be annotated soon.
Explore a selection of our essential drug information below, or:
Identification
- Generic Name
- Tanomastat
- DrugBank Accession Number
- DB06276
- Background
Not Available
- Type
- Small Molecule
- Groups
- Investigational
- Structure
Structure for Tanomastat (DB06276)
- Weight
- Average: 410.91
Monoisotopic: 410.0743433 - Chemical Formula
- C23H19ClO3S
- Synonyms
- Tanomastat
- External IDs
- BAY 12-9566
- BAY-12-9566
- BAY-129566
Pharmacology
- Indication
Investigated for use/treatment in pancreatic cancer, lung cancer, ovarian cancer, and osteoarthritis.
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Not Available
- Mechanism of action
Target Actions Organism A72 kDa type IV collagenase inhibitorHumans - 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
- Chemical TaxonomyProvided by Classyfire
- Description
- This compound belongs to the class of organic compounds known as chlorinated biphenyls. These are organic compounds containing at least one chlorine atom attached to either benzene ring of the biphenyl moiety.
- Kingdom
- Organic compounds
- Super Class
- Benzenoids
- Class
- Benzene and substituted derivatives
- Sub Class
- Biphenyls and derivatives
- Direct Parent
- Chlorinated biphenyls
- Alternative Parents
- Alkyl-phenylketones / Butyrophenones / Thiophenol ethers / Aryl alkyl ketones / Benzoyl derivatives / Gamma-keto acids and derivatives / Alkylarylthioethers / Chlorobenzenes / Aryl chlorides / Monocarboxylic acids and derivatives show 6 more
- Substituents
- Aldehyde / Alkyl-phenylketone / Alkylarylthioether / Aromatic homomonocyclic compound / Aryl alkyl ketone / Aryl chloride / Aryl halide / Aryl ketone / Aryl thioether / Benzoyl show 22 more
- Molecular Framework
- Aromatic homomonocyclic compounds
- External Descriptors
- Not Available
- Affected organisms
- Not Available
Chemical Identifiers
- UNII
- AM1ZX94EXH
- CAS number
- 179545-77-8
- InChI Key
- JXAGDPXECXQWBC-LJQANCHMSA-N
- InChI
- InChI=1S/C23H19ClO3S/c24-20-12-10-17(11-13-20)16-6-8-18(9-7-16)22(25)14-19(23(26)27)15-28-21-4-2-1-3-5-21/h1-13,19H,14-15H2,(H,26,27)/t19-/m1/s1
- IUPAC Name
- (2S)-4-{4'-chloro-[1,1'-biphenyl]-4-yl}-4-oxo-2-[(phenylsulfanyl)methyl]butanoic acid
- SMILES
- OC(=O)[C@@H](CSC1=CC=CC=C1)CC(=O)C1=CC=C(C=C1)C1=CC=C(Cl)C=C1
References
- General References
- Not Available
- External Links
- ChemSpider
- 5293540
- BindingDB
- 50084661
- ChEMBL
- CHEMBL261932
- ZINC
- ZINC000000538656
- Wikipedia
- Tanomastat
Clinical Trials
- Clinical Trials
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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 0.000108 mg/mL ALOGPS logP 5.57 ALOGPS logP 5.89 Chemaxon logS -6.6 ALOGPS pKa (Strongest Acidic) 4.18 Chemaxon pKa (Strongest Basic) -7.5 Chemaxon Physiological Charge -1 Chemaxon Hydrogen Acceptor Count 3 Chemaxon Hydrogen Donor Count 1 Chemaxon Polar Surface Area 54.37 Å2 Chemaxon Rotatable Bond Count 8 Chemaxon Refractivity 114.25 m3·mol-1 Chemaxon Polarizability 44.52 Å3 Chemaxon Number of Rings 3 Chemaxon Bioavailability 1 Chemaxon Rule of Five No Chemaxon Ghose Filter No Chemaxon Veber's Rule No Chemaxon MDDR-like Rule Yes Chemaxon - Predicted ADMET Features
- Not Available
Spectra
- Mass Spec (NIST)
- Not Available
- Spectra
Spectrum Spectrum Type Splash Key Predicted MS/MS Spectrum - 10V, Positive (Annotated) Predicted LC-MS/MS splash10-0a4i-0093100000-76704aac7a4e17144e10 Predicted MS/MS Spectrum - 10V, Negative (Annotated) Predicted LC-MS/MS splash10-0pba-0190000000-72c73b6dcc701ae21e50 Predicted MS/MS Spectrum - 20V, Negative (Annotated) Predicted LC-MS/MS splash10-0a4i-0910000000-d2cac2f675320d3ffe8e Predicted MS/MS Spectrum - 20V, Positive (Annotated) Predicted LC-MS/MS splash10-0aor-0090000000-978987977cb7490add7d Predicted MS/MS Spectrum - 40V, Positive (Annotated) Predicted LC-MS/MS splash10-082a-7690100000-523b8e312a1d627f4be1 Predicted MS/MS Spectrum - 40V, Negative (Annotated) Predicted LC-MS/MS splash10-0a4i-2900000000-495e34eab51eb54120bd 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]- 190.34598 predictedDeepCCS 1.0 (2019) [M+H]+ 192.704 predictedDeepCCS 1.0 (2019) [M+Na]+ 198.79713 predictedDeepCCS 1.0 (2019)
Targets
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- Kind
- Protein
- Organism
- Humans
- Pharmacological action
- Yes
- Actions
- Inhibitor
- General Function
- Ubiquitinous metalloproteinase that is involved in diverse functions such as remodeling of the vasculature, angiogenesis, tissue repair, tumor invasion, inflammation, and atherosclerotic plaque rupture. As well as degrading extracellular matrix proteins, can also act on several nonmatrix proteins such as big endothelial 1 and beta-type CGRP promoting vasoconstriction. Also cleaves KISS at a Gly-|-Leu bond. Appears to have a role in myocardial cell death pathways. Contributes to myocardial oxidative stress by regulating the activity of GSK3beta. Cleaves GSK3beta in vitro. Involved in the formation of the fibrovascular tissues in association with MMP14
- Specific Function
- endopeptidase activity
- Gene Name
- MMP2
- Uniprot ID
- P08253
- Uniprot Name
- 72 kDa type IV collagenase
- Molecular Weight
- 73881.695 Da
References
- Zhou Y, Zhang Y, Zhao D, Yu X, Shen X, Zhou Y, Wang S, Qiu Y, Chen Y, Zhu F: TTD: Therapeutic Target Database describing target druggability information. Nucleic Acids Res. 2024 Jan 5;52(D1):D1465-D1477. doi: 10.1093/nar/gkad751. [Article]
Drug created at March 19, 2008 16:20 / Updated at August 27, 2024 19:14