NAV

Tanomastat

This drug entry is a stub and has not been fully annotated. It is scheduled to be annotated soon.

Identification

Generic Name
Tanomastat
DrugBank Accession Number
DB06276
Background

Not Available

Type
Small Molecule
Groups
Investigational
Structure
3D
Similar Structures
Weight
Average: 410.91
Monoisotopic: 410.0743433
Chemical Formula
C23H19ClO3S
Synonyms
  • Tanomastat
External IDs
  • BAY 12-9566
  • BAY-12-9566
  • BAY-129566
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Pharmacology

Indication

Investigated for use/treatment in pancreatic cancer, lung cancer, ovarian cancer, and osteoarthritis.

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Contraindications & Blackbox Warnings
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Pharmacodynamics

Not Available

Mechanism of action
Not Available
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
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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
ChemSpider
5293540
BindingDB
50084661
ChEMBL
CHEMBL261932
ZINC
ZINC000000538656
Wikipedia
Tanomastat

Clinical Trials

Clinical Trials
PhaseStatusPurposeConditionsCount

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
PropertyValueSource
Water Solubility0.000108 mg/mLALOGPS
logP5.57ALOGPS
logP5.89Chemaxon
logS-6.6ALOGPS
pKa (Strongest Acidic)4.18Chemaxon
pKa (Strongest Basic)-7.5Chemaxon
Physiological Charge-1Chemaxon
Hydrogen Acceptor Count3Chemaxon
Hydrogen Donor Count1Chemaxon
Polar Surface Area54.37 Å2Chemaxon
Rotatable Bond Count8Chemaxon
Refractivity114.25 m3·mol-1Chemaxon
Polarizability44.52 Å3Chemaxon
Number of Rings3Chemaxon
Bioavailability1Chemaxon
Rule of FiveNoChemaxon
Ghose FilterNoChemaxon
Veber's RuleNoChemaxon
MDDR-like RuleYesChemaxon
Predicted ADMET Features
Not Available

Spectra

Mass Spec (NIST)
Not Available
Spectra
SpectrumSpectrum TypeSplash Key
Predicted MS/MS Spectrum - 10V, Positive (Annotated)Predicted LC-MS/MSsplash10-0a4i-0093100000-76704aac7a4e17144e10
Predicted MS/MS Spectrum - 10V, Negative (Annotated)Predicted LC-MS/MSsplash10-0pba-0190000000-72c73b6dcc701ae21e50
Predicted MS/MS Spectrum - 20V, Negative (Annotated)Predicted LC-MS/MSsplash10-0a4i-0910000000-d2cac2f675320d3ffe8e
Predicted MS/MS Spectrum - 20V, Positive (Annotated)Predicted LC-MS/MSsplash10-0aor-0090000000-978987977cb7490add7d
Predicted MS/MS Spectrum - 40V, Positive (Annotated)Predicted LC-MS/MSsplash10-082a-7690100000-523b8e312a1d627f4be1
Predicted MS/MS Spectrum - 40V, Negative (Annotated)Predicted LC-MS/MSsplash10-0a4i-2900000000-495e34eab51eb54120bd
Predicted 1H NMR Spectrum1D NMRNot Applicable
Predicted 13C NMR Spectrum1D NMRNot Applicable
Chromatographic Properties
Collision Cross Sections (CCS)
AdductCCS Value (Å2)Source typeSource
[M-H]-190.34598
predicted
DeepCCS 1.0 (2019)
[M+H]+192.704
predicted
DeepCCS 1.0 (2019)
[M+Na]+198.79713
predicted
DeepCCS 1.0 (2019)

Drug created at March 19, 2008 16:20 / Updated at February 21, 2021 18:52