Talabostat

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
Talabostat
Accession Number
DB06182
Type
Small Molecule
Groups
Investigational
Description
Not Available
Structure
Thumb
Synonyms
  • Talabostat
External IDs
PT 100 / PT-100
Product Ingredients
IngredientUNIICASInChI Key
Talabostat mesylateV8ZG4Y1B51150080-09-4OXYYOEIGQRXGPI-WSZWBAFRSA-N
Categories
UNII
KZ1O2SH88Z
CAS number
149682-77-9
Weight
Average: 214.07
Monoisotopic: 214.148872
Chemical Formula
C9H19BN2O3
InChI Key
FKCMADOPPWWGNZ-YUMQZZPRSA-N
InChI
InChI=1S/C9H19BN2O3/c1-6(2)8(11)9(13)12-5-3-4-7(12)10(14)15/h6-8,14-15H,3-5,11H2,1-2H3/t7-,8-/m0/s1
IUPAC Name
[(2R)-1-[(2S)-2-amino-3-methylbutanoyl]pyrrolidin-2-yl]boronic acid
SMILES
CC(C)[C@H](N)C(=O)N1CCC[C@H]1B(O)O

Pharmacology

Indication

Investigated for use/treatment in lymphoma (non-hodgkin's), leukemia (lymphoid), lung cancer, melanoma, and pancreatic cancer.

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
5293769
BindingDB
50050513
ChEMBL
CHEMBL67279

Clinical Trials

Clinical Trials
PhaseStatusPurposeConditionsCount
1CompletedTreatmentBrain and Central Nervous System Tumors / Cancer of the Ovary / Childhood Germ Cell Tumor / Liver Cancer / Neuroblastomas / Renal Cancers / Sarcomas / Unspecified Childhood Solid Tumor, Protocol Specific1
2CompletedTreatmentChronic Lymphocytic Leukaemia (CLL)1
2CompletedTreatmentLung Cancers1
2CompletedTreatmentMelanoma / Skin Cancers2
2TerminatedTreatmentAdenocarcinomas / Malignant Neoplasm of Pancreas / Neoplasms Metastasis1
2WithdrawnTreatmentRenal Cancers1
3TerminatedTreatmentLung Cancer Non-Small Cell Cancer (NSCLC) / Lung Cancers / Neoplasms, Lung / Pulmonary Neoplasms1
3TerminatedTreatmentNon-Small Cell Lung Carcinoma (NSCLC)1

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 Solubility59.2 mg/mLALOGPS
logP-0.3ALOGPS
logP-0.2ChemAxon
logS-0.56ALOGPS
pKa (Strongest Acidic)8.88ChemAxon
pKa (Strongest Basic)8.27ChemAxon
Physiological Charge1ChemAxon
Hydrogen Acceptor Count4ChemAxon
Hydrogen Donor Count3ChemAxon
Polar Surface Area86.79 Å2ChemAxon
Rotatable Bond Count3ChemAxon
Refractivity52.34 m3·mol-1ChemAxon
Polarizability23.37 Å3ChemAxon
Number of Rings1ChemAxon
Bioavailability1ChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Predicted ADMET features
Not Available

Spectra

Mass Spec (NIST)
Not Available
Spectra
SpectrumSpectrum TypeSplash Key
Predicted GC-MS Spectrum - GC-MSPredicted GC-MSNot Available
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 valine and derivatives. These are compounds containing valine or a derivative thereof resulting from reaction of valine at the amino group or the carboxy group, or from the replacement of any hydrogen of glycine by a heteroatom.
Kingdom
Organic compounds
Super Class
Organic acids and derivatives
Class
Carboxylic acids and derivatives
Sub Class
Amino acids, peptides, and analogues
Direct Parent
Valine and derivatives
Alternative Parents
Alpha amino acid amides / N-acylpyrrolidines / Tertiary carboxylic acid amides / Boronic acids / Organic metalloid salts / Azacyclic compounds / Organopnictogen compounds / Organic oxides / Monoalkylboranes / Monoalkylamines
show 2 more
Substituents
Valine or derivatives / Alpha-amino acid amide / N-acylpyrrolidine / Pyrrolidine / Tertiary carboxylic acid amide / Boronic acid derivative / Boronic acid / Carboxamide group / Azacycle / Organic metalloid salt
show 16 more
Molecular Framework
Aliphatic heteromonocyclic compounds
External Descriptors
Not Available

Drug created on March 19, 2008 10:16 / Updated on June 04, 2019 06:21