{4-[2-BENZYL-3-METHOXY-2-(METHOXYCARBONYL)-3-OXOPROPYL]PHENYL}SULFAMIC ACID
Star0
Explore a selection of our essential drug information below, or:
Overview
- DrugBank ID
- DB06989
- Type
- Small Molecule
- Clinical Trials
- Phase 0
- 0
- Phase 1
- 0
- Phase 2
- 0
- Phase 3
- 0
- Phase 4
- 0
Identification
- Generic Name
- {4-[2-BENZYL-3-METHOXY-2-(METHOXYCARBONYL)-3-OXOPROPYL]PHENYL}SULFAMIC ACID
- DrugBank Accession Number
- DB06989
- Background
Not Available
- Type
- Small Molecule
- Groups
- Experimental
- Structure
- Weight
- Average: 407.438
Monoisotopic: 407.103872721 - Chemical Formula
- C19H21NO7S
- Synonyms
- Not Available
Pharmacology
- Indication
Not Available
Reduce drug development failure ratesBuild, train, & validate machine-learning modelswith evidence-based and structured datasets.Build, train, & validate predictive machine-learning models with structured datasets.- Contraindications & Blackbox Warnings
- Prevent Adverse Drug Events TodayTap into our Clinical API for life-saving information on contraindications & blackbox warnings, population restrictions, harmful risks, & more.Avoid life-threatening adverse drug events with our Clinical API
- Pharmacodynamics
Not Available
- Mechanism of action
Target Actions Organism UReceptor-type tyrosine-protein phosphatase beta Not Available Humans - 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
- Not Available
- Chemical TaxonomyProvided by Classyfire
- Description
- This compound belongs to the class of organic compounds known as linear 1,3-diarylpropanoids. These are organic compounds with a structure based on a C6-C3-C6 skeleton, where the two benzene rings are not linked together.
- Kingdom
- Organic compounds
- Super Class
- Phenylpropanoids and polyketides
- Class
- Linear 1,3-diarylpropanoids
- Sub Class
- Not Available
- Direct Parent
- Linear 1,3-diarylpropanoids
- Alternative Parents
- Sulfanilides / Fatty acid esters / Sulfuric acid monoamides / Dicarboxylic acids and derivatives / Methyl esters / Organopnictogen compounds / Organonitrogen compounds / Organic oxides / Hydrocarbon derivatives / Carbonyl compounds
- Substituents
- Aromatic homomonocyclic compound / Benzenoid / Carbonyl group / Carboxylic acid derivative / Carboxylic acid ester / Dicarboxylic acid or derivatives / Fatty acid ester / Fatty acyl / Hydrocarbon derivative / Linear 1,3-diarylpropanoid
- Molecular Framework
- Aromatic homomonocyclic compounds
- External Descriptors
- Not Available
- Affected organisms
- Not Available
Chemical Identifiers
- UNII
- Not Available
- CAS number
- Not Available
- InChI Key
- SUACYXRSGYYBGT-UHFFFAOYSA-N
- InChI
- InChI=1S/C19H21NO7S/c1-26-17(21)19(18(22)27-2,12-14-6-4-3-5-7-14)13-15-8-10-16(11-9-15)20-28(23,24)25/h3-11,20H,12-13H2,1-2H3,(H,23,24,25)
- IUPAC Name
- N-{4-[2-benzyl-3-methoxy-2-(methoxycarbonyl)-3-oxopropyl]phenyl}sulfamic acid
- SMILES
- COC(=O)C(CC1=CC=CC=C1)(CC1=CC=C(NS(O)(=O)=O)C=C1)C(=O)OC
References
- General References
- Not Available
- External Links
- PubChem Compound
- 6914659
- PubChem Substance
- 99443460
- ChemSpider
- 5290537
- BindingDB
- 50188776
- ChEMBL
- CHEMBL379000
- ZINC
- ZINC000016052091
- PDBe Ligand
- 2UN
- PDB Entries
- 2h02
Clinical Trials
- Clinical Trials
Clinical Trial & Rare Diseases Add-on Data Package
Explore 4,000+ rare diseases, orphan drugs & condition pairs, clinical trial why stopped data, & more. Preview package Phase Status Purpose Conditions Count Start Date Why Stopped 100+ additional columns Unlock 175K+ rows when you subscribe.View sample data
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
Property Value Source Water Solubility 0.00657 mg/mL ALOGPS logP 1.37 ALOGPS logP 2.71 Chemaxon logS -4.8 ALOGPS pKa (Strongest Acidic) -1.4 Chemaxon pKa (Strongest Basic) -6.9 Chemaxon Physiological Charge -1 Chemaxon Hydrogen Acceptor Count 5 Chemaxon Hydrogen Donor Count 2 Chemaxon Polar Surface Area 119 Å2 Chemaxon Rotatable Bond Count 9 Chemaxon Refractivity 100.92 m3·mol-1 Chemaxon Polarizability 40.13 Å3 Chemaxon Number of Rings 2 Chemaxon Bioavailability 1 Chemaxon Rule of Five Yes Chemaxon Ghose Filter Yes Chemaxon Veber's Rule No Chemaxon MDDR-like Rule No Chemaxon - Predicted ADMET Features
Property Value Probability Human Intestinal Absorption + 0.8666 Blood Brain Barrier + 0.9265 Caco-2 permeable - 0.5988 P-glycoprotein substrate Non-substrate 0.7864 P-glycoprotein inhibitor I Non-inhibitor 0.8336 P-glycoprotein inhibitor II Non-inhibitor 0.7169 Renal organic cation transporter Non-inhibitor 0.9198 CYP450 2C9 substrate Non-substrate 0.8125 CYP450 2D6 substrate Non-substrate 0.8367 CYP450 3A4 substrate Non-substrate 0.6343 CYP450 1A2 substrate Non-inhibitor 0.7047 CYP450 2C9 inhibitor Non-inhibitor 0.702 CYP450 2D6 inhibitor Non-inhibitor 0.9003 CYP450 2C19 inhibitor Non-inhibitor 0.6592 CYP450 3A4 inhibitor Non-inhibitor 0.9503 CYP450 inhibitory promiscuity Low CYP Inhibitory Promiscuity 0.7209 Ames test Non AMES toxic 0.6414 Carcinogenicity Carcinogens 0.6671 Biodegradation Not ready biodegradable 1.0 Rat acute toxicity 2.2919 LD50, mol/kg Not applicable hERG inhibition (predictor I) Weak inhibitor 0.8974 hERG inhibition (predictor II) Non-inhibitor 0.7918
Spectra
- Mass Spec (NIST)
- Not Available
- Spectra
Spectrum Spectrum Type Splash Key Predicted GC-MS Spectrum - GC-MS Predicted GC-MS splash10-056v-6619000000-8b58cbb6d18daa404e9a Predicted MS/MS Spectrum - 10V, Positive (Annotated) Predicted LC-MS/MS splash10-0abd-0094400000-0965112899d4130882e3 Predicted MS/MS Spectrum - 10V, Negative (Annotated) Predicted LC-MS/MS splash10-066r-0009600000-84a19e169ca8b2c9a6ae Predicted MS/MS Spectrum - 20V, Negative (Annotated) Predicted LC-MS/MS splash10-066u-2029200000-5d2348c9c7444559fd48 Predicted MS/MS Spectrum - 20V, Positive (Annotated) Predicted LC-MS/MS splash10-0006-3191000000-72aef2e19a6b2d4d4852 Predicted MS/MS Spectrum - 40V, Negative (Annotated) Predicted LC-MS/MS splash10-001r-4092000000-b791dd0d59644647b9b5 Predicted MS/MS Spectrum - 40V, Positive (Annotated) Predicted LC-MS/MS splash10-0a4u-8980000000-a6e3bd38ffe3cba3a6c6 Predicted 1H NMR Spectrum 1D NMR Not Applicable Predicted 13C NMR Spectrum 1D NMR Not Applicable - Chromatographic Properties
Collision Cross Sections (CCS)
Adduct CCS Value (Å2) Source type Source [M-H]- 191.03688 predictedDeepCCS 1.0 (2019) [M+H]+ 193.3949 predictedDeepCCS 1.0 (2019) [M+Na]+ 200.09029 predictedDeepCCS 1.0 (2019)
Targets
Build, predict & validate machine-learning models
Use our structured and evidence-based datasets to unlock newinsights and accelerate drug research.
Use our structured and evidence-based datasets to unlock new insights and accelerate drug research.
- Kind
- Protein
- Organism
- Humans
- Pharmacological action
- Unknown
- General Function
- Plays an important role in blood vessel remodeling and angiogenesis. Not necessary for the initial formation of blood vessels, but is essential for their maintenance and remodeling. Can induce dephosphorylation of TEK/TIE2, CDH5/VE-cadherin and KDR/VEGFR-2. Regulates angiopoietin-TIE2 signaling in endothelial cells. Acts as a negative regulator of TIE2, and controls TIE2 driven endothelial cell proliferation, which in turn affects blood vessel remodeling during embryonic development and determines blood vessel size during perinatal growth. Essential for the maintenance of endothelial cell contact integrity and for the adhesive function of VE-cadherin in endothelial cells and this requires the presence of plakoglobin (By similarity)
- Specific Function
- cadherin binding
- Gene Name
- PTPRB
- Uniprot ID
- P23467
- Uniprot Name
- Receptor-type tyrosine-protein phosphatase beta
- Molecular Weight
- 224299.74 Da
References
- Berman HM, Westbrook J, Feng Z, Gilliland G, Bhat TN, Weissig H, Shindyalov IN, Bourne PE: The Protein Data Bank. Nucleic Acids Res. 2000 Jan 1;28(1):235-42. [Article]
Drug created at September 15, 2010 21:18 / Updated at June 12, 2020 16:52