Upamostat
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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
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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
- Improve decision support & research outcomesWith structured adverse effects data, including: blackbox warnings, adverse reactions, warning & precautions, & incidence rates. View sample adverse effects data in our new Data Library!Improve decision support & research outcomes with our structured adverse effects data.
- 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
- External Links
Clinical Trials
- Clinical Trials
Phase Status Purpose Conditions Count 2 Completed Treatment Metastatic Breast Cancer 1 2 Completed Treatment Pancreatic Cancer 1 2 Recruiting Prevention Coronavirus Disease 2019 (COVID‑19) 1 2, 3 Suspended Treatment Coronavirus 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
Property Value Source Water Solubility 0.00497 mg/mL ALOGPS logP 3.26 ALOGPS logP 4.85 Chemaxon logS -5.1 ALOGPS pKa (Strongest Acidic) 9.16 Chemaxon pKa (Strongest Basic) 4.98 Chemaxon Physiological Charge 0 Chemaxon Hydrogen Acceptor Count 7 Chemaxon Hydrogen Donor Count 3 Chemaxon Polar Surface Area 154.63 Å2 Chemaxon Rotatable Bond Count 11 Chemaxon Refractivity 172.21 m3·mol-1 Chemaxon Polarizability 68.31 Å3 Chemaxon Number of Rings 3 Chemaxon Bioavailability 0 Chemaxon Rule of Five No Chemaxon Ghose Filter No Chemaxon Veber's Rule No Chemaxon MDDR-like Rule Yes Chemaxon - Predicted ADMET Features
- Not Available
Spectra
- Mass Spec (NIST)
- Not Available
- Spectra
- Chromatographic Properties
Collision Cross Sections (CCS)
Adduct CCS Value (Å2) Source type Source [M-H]- 246.55887 predictedDeepCCS 1.0 (2019) [M+H]+ 248.38377 predictedDeepCCS 1.0 (2019) [M+Na]+ 253.9896 predictedDeepCCS 1.0 (2019)
Drug created at October 21, 2016 02:28 / Updated at January 14, 2023 19:02