Identification
- Generic Name
- PHENYLALANYLAMINODI(ETHYLOXY)ETHYL BENZENESULFONAMIDEAMINOCARBONYLBENZENESULFONAMIDE
- DrugBank Accession Number
- DB07710
- Background
Not Available
- Type
- Small Molecule
- Groups
- Experimental
- Structure
Structure for PHENYLALANYLAMINODI(ETHYLOXY)ETHYL BENZENESULFONAMIDEAMINOCARBONYLBENZENESULFONAMIDE (DB07710)
- Weight
- Average: 478.562
Monoisotopic: 478.188605402 - Chemical Formula
- C22H30N4O6S
- 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
Avoid life-threatening adverse drug eventsImprove clinical decision support with information on contraindications & blackbox warnings, population restrictions, harmful risks, & more.Avoid life-threatening adverse drug events & improve clinical decision support.- Pharmacodynamics
Not Available
- Mechanism of action
Target Actions Organism UCarbonic anhydrase 2 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.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 phenylalanine and derivatives. These are compounds containing phenylalanine or a derivative thereof resulting from reaction of phenylalanine at the amino group or the carboxy group, or from the replacement of any hydrogen of glycine by a heteroatom.
- Kingdom
- Organic compounds
- Super Class
- Organic acids and derivatives
- Class
- Carboxylic acids and derivatives
- Sub Class
- Amino acids, peptides, and analogues
- Direct Parent
- Phenylalanine and derivatives
- Alternative Parents
- Alpha amino acid amides / Amphetamines and derivatives / Benzenesulfonamides / Benzamides / Benzenesulfonyl compounds / Benzoyl derivatives / Aralkylamines / Organosulfonamides / Fatty amides / Aminosulfonyl compounds show 7 more
- Substituents
- Alpha-amino acid amide / Amine / Aminosulfonyl compound / Amphetamine or derivatives / Aralkylamine / Aromatic homomonocyclic compound / Benzamide / Benzenesulfonamide / Benzenesulfonyl group / Benzenoid show 25 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
- QNZDHHNWUXIYOH-FQEVSTJZSA-N
- InChI
- InChI=1S/C22H30N4O6S/c23-20(16-17-4-2-1-3-5-17)22(28)26-11-13-32-15-14-31-12-10-25-21(27)18-6-8-19(9-7-18)33(24,29)30/h1-9,20H,10-16,23H2,(H,25,27)(H,26,28)(H2,24,29,30)/t20-/m0/s1
- IUPAC Name
- (2S)-2-amino-3-phenyl-N-[2-(2-{2-[(4-sulfamoylphenyl)formamido]ethoxy}ethoxy)ethyl]propanamide
- SMILES
- [H][C@](N)(CC1=CC=CC=C1)C(=O)NCCOCCOCCNC(=O)C1=CC=C(C=C1)S(N)(=O)=O
References
- General References
- Not Available
- External Links
- PubChem Compound
- 444849
- PubChem Substance
- 99444181
- ChemSpider
- 392658
- ChEMBL
- CHEMBL1160965
- ZINC
- ZINC000053293458
- PDBe Ligand
- EG3
- PDB Entries
- 1cny
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 0.0319 mg/mL ALOGPS logP 0.65 ALOGPS logP -0.2 Chemaxon logS -4.2 ALOGPS pKa (Strongest Acidic) 9.96 Chemaxon pKa (Strongest Basic) 8 Chemaxon Physiological Charge 1 Chemaxon Hydrogen Acceptor Count 7 Chemaxon Hydrogen Donor Count 4 Chemaxon Polar Surface Area 162.84 Å2 Chemaxon Rotatable Bond Count 14 Chemaxon Refractivity 124.14 m3·mol-1 Chemaxon Polarizability 51.86 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 + 0.9673 Blood Brain Barrier + 0.8497 Caco-2 permeable - 0.6856 P-glycoprotein substrate Substrate 0.6449 P-glycoprotein inhibitor I Inhibitor 0.5221 P-glycoprotein inhibitor II Non-inhibitor 0.9243 Renal organic cation transporter Non-inhibitor 0.8496 CYP450 2C9 substrate Non-substrate 0.7759 CYP450 2D6 substrate Non-substrate 0.7926 CYP450 3A4 substrate Non-substrate 0.595 CYP450 1A2 substrate Non-inhibitor 0.9017 CYP450 2C9 inhibitor Non-inhibitor 0.6352 CYP450 2D6 inhibitor Non-inhibitor 0.908 CYP450 2C19 inhibitor Non-inhibitor 0.6911 CYP450 3A4 inhibitor Non-inhibitor 0.6571 CYP450 inhibitory promiscuity Low CYP Inhibitory Promiscuity 0.8057 Ames test Non AMES toxic 0.6381 Carcinogenicity Non-carcinogens 0.8005 Biodegradation Not ready biodegradable 0.9749 Rat acute toxicity 2.3618 LD50, mol/kg Not applicable hERG inhibition (predictor I) Weak inhibitor 0.9635 hERG inhibition (predictor II) Non-inhibitor 0.6671
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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Use our structured and evidence-based datasets to unlock newinsights and accelerate drug research.
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- Kind
- Protein
- Organism
- Humans
- Pharmacological action
- Unknown
- General Function
- Zinc ion binding
- Specific Function
- Essential for bone resorption and osteoclast differentiation (By similarity). Reversible hydration of carbon dioxide. Can hydrate cyanamide to urea. Involved in the regulation of fluid secretion in...
- Gene Name
- CA2
- Uniprot ID
- P00918
- Uniprot Name
- Carbonic anhydrase 2
- Molecular Weight
- 29245.895 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 21:25 / Updated at June 12, 2020 16:52