Identification
- Generic Name
- (4-{4-[(TERT-BUTOXYCARBONYL)AMINO]-2,2-BIS(ETHOXYCARBONYL)BUTYL}PHENYL)SULFAMIC ACID
- DrugBank Accession Number
- DB07068
- Background
Not Available
- Type
- Small Molecule
- Groups
- Experimental
- Structure
Structure for (4-{4-[(TERT-BUTOXYCARBONYL)AMINO]-2,2-BIS(ETHOXYCARBONYL)BUTYL}PHENYL)SULFAMIC ACID (DB07068)
- Weight
- Average: 488.552
Monoisotopic: 488.182851322 - Chemical Formula
- C21H32N2O9S
- 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 gamma amino acids and derivatives. These are amino acids having a (-NH2) group attached to the gamma carbon atom.
- Kingdom
- Organic compounds
- Super Class
- Organic acids and derivatives
- Class
- Carboxylic acids and derivatives
- Sub Class
- Amino acids, peptides, and analogues
- Direct Parent
- Gamma amino acids and derivatives
- Alternative Parents
- Phenylbutylamines / Sulfanilides / Fatty acid esters / Sulfuric acid monoamides / Dicarboxylic acids and derivatives / Carbamate esters / Organic carbonic acids and derivatives / Carboxylic acid esters / Organopnictogen compounds / Organonitrogen compounds show 3 more
- Substituents
- Aromatic homomonocyclic compound / Benzenoid / Carbamic acid ester / Carbonic acid derivative / Carbonyl group / Carboxylic acid ester / Dicarboxylic acid or derivatives / Fatty acid ester / Fatty acyl / Gamma amino acid or derivatives show 12 more
- Molecular Framework
- Aromatic homomonocyclic compounds
- External Descriptors
- Not Available
- Affected organisms
- Not Available
Chemical Identifiers
- UNII
- Not Available
- CAS number
- Not Available
- InChI Key
- VHLMZWXTBDMYOE-UHFFFAOYSA-N
- InChI
- InChI=1S/C21H32N2O9S/c1-6-30-17(24)21(18(25)31-7-2,12-13-22-19(26)32-20(3,4)5)14-15-8-10-16(11-9-15)23-33(27,28)29/h8-11,23H,6-7,12-14H2,1-5H3,(H,22,26)(H,27,28,29)
- IUPAC Name
- N-{4-[2-(2-{[(tert-butoxy)carbonyl]amino}ethyl)-3-ethoxy-2-(ethoxycarbonyl)-3-oxopropyl]phenyl}sulfamic acid
- SMILES
- CCOC(=O)C(CCNC(=O)OC(C)(C)C)(CC1=CC=C(NS(O)(=O)=O)C=C1)C(=O)OCC
References
- General References
- Not Available
- External Links
- PubChem Compound
- 6914660
- PubChem Substance
- 99443539
- ChemSpider
- 5290538
- ZINC
- ZINC000016052093
- PDBe Ligand
- 3UN
- PDB Entries
- 2h03
Clinical Trials
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 0.0431 mg/mL ALOGPS logP 1.33 ALOGPS logP 2.24 Chemaxon logS -4 ALOGPS pKa (Strongest Acidic) -1.4 Chemaxon pKa (Strongest Basic) -6.9 Chemaxon Physiological Charge -1 Chemaxon Hydrogen Acceptor Count 6 Chemaxon Hydrogen Donor Count 3 Chemaxon Polar Surface Area 157.33 Å2 Chemaxon Rotatable Bond Count 14 Chemaxon Refractivity 118.78 m3·mol-1 Chemaxon Polarizability 49.99 Å3 Chemaxon Number of Rings 1 Chemaxon Bioavailability 1 Chemaxon Rule of Five Yes Chemaxon Ghose Filter No Chemaxon Veber's Rule No Chemaxon MDDR-like Rule No Chemaxon - Predicted ADMET Features
Property Value Probability Human Intestinal Absorption + 0.9116 Blood Brain Barrier + 0.8373 Caco-2 permeable - 0.6116 P-glycoprotein substrate Substrate 0.5221 P-glycoprotein inhibitor I Non-inhibitor 0.6931 P-glycoprotein inhibitor II Non-inhibitor 0.7762 Renal organic cation transporter Non-inhibitor 0.921 CYP450 2C9 substrate Non-substrate 0.7654 CYP450 2D6 substrate Non-substrate 0.8171 CYP450 3A4 substrate Non-substrate 0.5974 CYP450 1A2 substrate Non-inhibitor 0.7717 CYP450 2C9 inhibitor Non-inhibitor 0.7026 CYP450 2D6 inhibitor Non-inhibitor 0.8643 CYP450 2C19 inhibitor Non-inhibitor 0.6531 CYP450 3A4 inhibitor Non-inhibitor 0.9713 CYP450 inhibitory promiscuity Low CYP Inhibitory Promiscuity 0.7498 Ames test Non AMES toxic 0.6011 Carcinogenicity Carcinogens 0.5688 Biodegradation Not ready biodegradable 0.9916 Rat acute toxicity 2.5064 LD50, mol/kg Not applicable hERG inhibition (predictor I) Weak inhibitor 0.8227 hERG inhibition (predictor II) Non-inhibitor 0.7718
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
Targets
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- Kind
- Protein
- Organism
- Humans
- Pharmacological action
- Unknown
- General Function
- Transmembrane receptor protein tyrosine phosphatase activity
- Specific 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 deph...
- 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