Tanomastat

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

Identification

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Name
Tanomastat
Accession Number
DB06276
Type
Small Molecule
Groups
Investigational
Description
Not Available
Structure
Thumb
Synonyms
Not Available
External IDs
BAY 12-9566 / BAY-12-9566 / BAY-129566
Categories
UNII
AM1ZX94EXH
CAS number
179545-77-8
Weight
Average: 410.91
Monoisotopic: 410.0743433
Chemical Formula
C23H19ClO3S
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

Pharmacology

Indication

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

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
Toxicity
Not Available
Affected organisms
Not Available
Pathways
Not Available
Pharmacogenomic Effects/ADRs
Not Available

Interactions

Drug Interactions
Not Available
Food Interactions
Not Available

References

General References
Not Available
External Links
ChemSpider
5293540
BindingDB
50084661
ChEMBL
CHEMBL261932
Wikipedia
Tanomastat

Clinical Trials

Clinical Trials
Not Available

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/MSNot Available
Predicted MS/MS Spectrum - 20V, Positive (Annotated)Predicted LC-MS/MSNot Available
Predicted MS/MS Spectrum - 40V, Positive (Annotated)Predicted LC-MS/MSNot Available
Predicted MS/MS Spectrum - 10V, Negative (Annotated)Predicted LC-MS/MSNot Available
Predicted MS/MS Spectrum - 20V, Negative (Annotated)Predicted LC-MS/MSNot Available
Predicted MS/MS Spectrum - 40V, Negative (Annotated)Predicted LC-MS/MSNot Available

Taxonomy

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
Chlorinated biphenyl / Alkyl-phenylketone / Butyrophenone / Phenylketone / Gamma-keto acid / Aryl thioether / Thiophenol ether / Aryl ketone / Aryl alkyl ketone / Benzoyl
show 22 more
Molecular Framework
Aromatic homomonocyclic compounds
External Descriptors
Not Available

Drug created on March 19, 2008 10:20 / Updated on June 04, 2019 06:22