Upamostat

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

Identification

Name
Upamostat
Accession Number
DB13052  (DB05558)
Type
Small Molecule
Groups
Investigational
Description

Upamostat has been used in trials studying the treatment of Pancreatic Cancer.

Structure
Thumb
Synonyms
  • Mesupron
External IDs
WX-671
Categories
UNII
S5M7KW6U17
CAS number
1191101-18-4
Weight
Average: 629.82
Monoisotopic: 629.324705427
Chemical Formula
C32H47N5O6S
InChI Key
HUASEDVYRABWCV-NDEPHWFRSA-N
InChI
InChI=1S/C32H47N5O6S/c1-8-43-32(39)37-14-12-36(13-15-37)31(38)28(17-23-10-9-11-24(16-23)30(33)34-40)35-44(41,42)29-26(21(4)5)18-25(20(2)3)19-27(29)22(6)7/h9-11,16,18-22,28,35,40H,8,12-15,17H2,1-7H3,(H2,33,34)/t28-/m0/s1
IUPAC Name
ethyl 4-[(2S)-3-{3-[(E)-N'-hydroxycarbamimidoyl]phenyl}-2-[2,4,6-tris(propan-2-yl)benzenesulfonamido]propanoyl]piperazine-1-carboxylate
SMILES
CCOC(=O)N1CCN(CC1)C(=O)[[email protected]](CC1=CC=CC(=C1)C(\N)=N/O)NS(=O)(=O)C1=C(C=C(C=C1C(C)C)C(C)C)C(C)C

Pharmacology

Indication
Not Available
Structured Indications
Not Available
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
PubChem Compound
9852201
PubChem Substance
347829181
ChemSpider
8006401

Clinical Trials

Clinical Trials
PhaseStatusPurposeConditionsCount
2CompletedTreatmentMalignant Neoplasm of Pancreas1
2CompletedTreatmentMetastatic Breast Cancer (MBC)1

Pharmacoeconomics

Manufacturers
Not Available
Packagers
Not Available
Dosage forms
Not Available
Prices
Not Available
Patents
Not Available

Properties

State
Not Available
Experimental Properties
Not Available
Predicted Properties
PropertyValueSource
Water Solubility0.00497 mg/mLALOGPS
logP3.26ALOGPS
logP4.85ChemAxon
logS-5.1ALOGPS
pKa (Strongest Acidic)9.16ChemAxon
pKa (Strongest Basic)4.98ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count7ChemAxon
Hydrogen Donor Count3ChemAxon
Polar Surface Area154.63 Å2ChemAxon
Rotatable Bond Count11ChemAxon
Refractivity172.21 m3·mol-1ChemAxon
Polarizability68.31 Å3ChemAxon
Number of Rings3ChemAxon
Bioavailability0ChemAxon
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 alpha amino acid amides. These are amide derivatives of alpha amino acids.
Kingdom
Organic compounds
Super Class
Organic acids and derivatives
Class
Carboxylic acids and derivatives
Sub Class
Amino acids, peptides, and analogues
Direct Parent
Alpha amino acid amides
Alternative Parents
Benzenesulfonamides / Amphetamines and derivatives / Piperazine carboxylic acids / Phenylpropanes / Cumenes / Benzenesulfonyl compounds / Organosulfonamides / Tertiary carboxylic acid amides / Carbamate esters / Aminosulfonyl compounds
show 5 more
Substituents
Alpha-amino acid amide / Amphetamine or derivatives / Benzenesulfonamide / Benzenesulfonyl group / Cumene / Phenylpropane / Piperazine-1-carboxylic acid / Monocyclic benzene moiety / 1,4-diazinane / Benzenoid
show 22 more
Molecular Framework
Aromatic heteromonocyclic compounds
External Descriptors
Not Available

Drug created on October 20, 2016 20:28 / Updated on December 01, 2017 16:36