Upamostat

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

Identification

Generic Name
Upamostat
DrugBank Accession Number
DB13052
Background

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

Type
Small Molecule
Groups
Investigational
Structure
Weight
Average: 629.82
Monoisotopic: 629.324705427
Chemical Formula
C32H47N5O6S
Synonyms
  • Mesupron
  • Upamostat
External IDs
  • WX-671

Pharmacology

Indication

Not Available

Reduce drug development failure rates
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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 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
1,4-diazinane / Alpha-amino acid amide / Amidine / Amidoxime / Aminosulfonyl compound / Amphetamine or derivatives / Aromatic heteromonocyclic compound / Azacycle / Benzenesulfonamide / Benzenesulfonyl group
show 22 more
Molecular Framework
Aromatic heteromonocyclic compounds
External Descriptors
Not Available
Affected organisms
Not Available

Chemical Identifiers

UNII
S5M7KW6U17
CAS number
1191101-18-4
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)[C@H](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

References

General References
Not Available
PubChem Compound
9852201
PubChem Substance
347829181
ChemSpider
8006401

Clinical Trials

Clinical Trials
PhaseStatusPurposeConditionsCount
2CompletedTreatmentMetastatic Breast Cancer1
2CompletedTreatmentPancreatic Cancer1
2RecruitingPreventionCoronavirus Disease 2019 (COVID‑19)1
2, 3SuspendedTreatmentCoronavirus Disease 2019 (COVID‑19)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/MSsplash10-053r-0210279000-2a5781065228c4828cbd
Predicted MS/MS Spectrum - 10V, Negative (Annotated)Predicted LC-MS/MSsplash10-11r1-0093545000-0bdd8d9d3c1ca6a0a14c
Predicted MS/MS Spectrum - 20V, Positive (Annotated)Predicted LC-MS/MSsplash10-0zfr-0202091000-80bbb66dd4151c1f2d7b
Predicted MS/MS Spectrum - 20V, Negative (Annotated)Predicted LC-MS/MSsplash10-0w4i-0680193000-f6ef5009cd09f58db5b0
Predicted MS/MS Spectrum - 40V, Positive (Annotated)Predicted LC-MS/MSsplash10-0297-1922082000-6c035d98ed383615ebc4
Predicted MS/MS Spectrum - 40V, Negative (Annotated)Predicted LC-MS/MSsplash10-004i-0330691000-0543296a5542bef50596
Chromatographic Properties
Collision Cross Sections (CCS)
AdductCCS Value (Å2)Source typeSource
[M-H]-246.55887
predicted
DeepCCS 1.0 (2019)
[M+H]+248.38377
predicted
DeepCCS 1.0 (2019)
[M+Na]+253.9896
predicted
DeepCCS 1.0 (2019)

Drug created at October 21, 2016 02:28 / Updated at January 14, 2023 19:02