NAV

Upamostat

This drug entry is astuband 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
在vestigational
Structure
 3D
Similar Structures
Weight
Average: 629.82
Monoisotopic: 629.324705427
Chemical Formula
C32H47N5O6S
Synonyms
  • Mesupron
  • Upamostat
External IDs
  • WX-671

Pharmacology

在dication

Not Available

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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
路线的消除

Not Available

Half-life

Not Available

Clearance

Not Available

Adverse Effects
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Toxicity

Not Available

Pathways
Not Available
药物基因组学效应/ adrBrowse all" title="" id="snp-actions-info" class="drug-info-popup" href="javascript:void(0);">
Not Available

在teractions

Drug InteractionsLearn More" title="" id="structured-interactions-info" class="drug-info-popup" href="javascript:void(0);">
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 byClassyfire
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
在ChI Key
HUASEDVYRABWCV-NDEPHWFRSA-N
在ChI
在ChI=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

一般引用
Not Available
PubChem Compound
9852201
PubChem Substance
347829181
ChemSpider
8006401

Clinical Trials

Clinical TrialsLearn More" title="" id="clinical-trials-info" class="drug-info-popup" href="javascript:void(0);">
Phase Status Purpose Conditions Count
2 Completed Treatment Malignant Neoplasm of Pancreas 1
2 Completed Treatment Metastatic Breast Cancer 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
Spectrum Spectrum Type Splash Key
Predicted MS/MS Spectrum - 10V, Positive (Annotated) Predicted LC-MS/MS Not Available
Predicted MS/MS Spectrum - 20V, Positive (Annotated) Predicted LC-MS/MS Not Available
Predicted MS/MS Spectrum - 40V, Positive (Annotated) Predicted LC-MS/MS Not Available
Predicted MS/MS Spectrum - 10V, Negative (Annotated) Predicted LC-MS/MS Not Available
Predicted MS/MS Spectrum - 20V, Negative (Annotated) Predicted LC-MS/MS Not Available
Predicted MS/MS Spectrum - 40V, Negative (Annotated) Predicted LC-MS/MS Not Available

Drug created at October 21, 2016 02:28 / Updated at February 21, 2021 18:54