3-{[(5R,6R)-5-Benzyl-6-hydroxy-2,4-bis(4-hydroxybenzyl)-3-oxo-1,2,4-triazepan-1-yl]sulfonyl}benzonitril
Star0
Identification
- Generic Name
- 3-{[(5R,6R)-5-Benzyl-6-hydroxy-2,4-bis(4-hydroxybenzyl)-3-oxo-1,2,4-triazepan-1-yl]sulfonyl}benzonitril
- DrugBank Accession Number
- DB03141
- Background
Not Available
- Type
- Small Molecule
- Groups
- Experimental
- Structure
- Weight
- Average: 598.669
Monoisotopic: 598.188605402 - Chemical Formula
- C32H30N4O6S
- 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 UGag-Pol polyprotein Not Available UV-1 protease Not Available Human immunodeficiency virus 1 - 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 benzenesulfonamides. These are organic compounds containing a sulfonamide group that is S-linked to a benzene ring.
- Kingdom
- Organic compounds
- Super Class
- Benzenoids
- Class
- Benzene and substituted derivatives
- Sub Class
- Benzenesulfonamides
- Direct Parent
- Benzenesulfonamides
- Alternative Parents
- Benzenesulfonyl compounds / Benzonitriles / 1-hydroxy-2-unsubstituted benzenoids / Sulfonyls / Semicarbazides / Organosulfonic acids and derivatives / Secondary alcohols / Organic carbonic acids and derivatives / Nitriles / Azacyclic compounds show 4 more
- Substituents
- 1-hydroxy-2-unsubstituted benzenoid / Alcohol / Aromatic heteromonocyclic compound / Azacycle / Benzenesulfonamide / Benzenesulfonyl group / Benzonitrile / Carbonic acid derivative / Carbonitrile / Carbonyl group show 16 more
- Molecular Framework
- Aromatic heteromonocyclic compounds
- External Descriptors
- Not Available
- Affected organisms
- Not Available
Chemical Identifiers
- UNII
- Not Available
- CAS number
- Not Available
- InChI Key
- UYUWNNRWESUYOB-FIRIVFDPSA-N
- InChI
- InChI=1S/C32H30N4O6S/c33-19-26-7-4-8-29(17-26)43(41,42)36-22-31(39)30(18-23-5-2-1-3-6-23)34(20-24-9-13-27(37)14-10-24)32(40)35(36)21-25-11-15-28(38)16-12-25/h1-17,30-31,37-39H,18,20-22H2/t30-,31-/m1/s1
- IUPAC Name
- 3-{[(5R,6R)-5-benzyl-6-hydroxy-2,4-bis[(4-hydroxyphenyl)methyl]-3-oxo-1,2,4-triazepan-1-yl]sulfonyl}benzonitrile
- SMILES
- O[C@@H]1CN(N(CC2=CC=C(O)C=C2)C(=O)N(CC2=CC=C(O)C=C2)[C@@H]1CC1=CC=CC=C1)S(=O)(=O)C1=CC(=CC=C1)C#N
References
- General References
- Not Available
- External Links
- PubChem Compound
- 448667
- PubChem Substance
- 46508567
- ChemSpider
- 395395
- ChEMBL
- CHEMBL362811
- ZINC
- ZINC000014880632
- PDBe Ligand
- BH0
- PDB Entries
- 1t7k
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 0.0141 mg/mL ALOGPS logP 3.57 ALOGPS logP 4.52 Chemaxon logS -4.6 ALOGPS pKa (Strongest Acidic) 9.19 Chemaxon pKa (Strongest Basic) -3.2 Chemaxon Physiological Charge 0 Chemaxon Hydrogen Acceptor Count 7 Chemaxon Hydrogen Donor Count 3 Chemaxon Polar Surface Area 145.41 Å2 Chemaxon Rotatable Bond Count 7 Chemaxon Refractivity 161.29 m3·mol-1 Chemaxon Polarizability 61.17 Å3 Chemaxon Number of Rings 5 Chemaxon Bioavailability 1 Chemaxon Rule of Five No Chemaxon Ghose Filter No Chemaxon Veber's Rule No Chemaxon MDDR-like Rule Yes Chemaxon - Predicted ADMET Features
Property Value Probability Human Intestinal Absorption + 0.7904 Blood Brain Barrier - 0.7802 Caco-2 permeable - 0.6495 P-glycoprotein substrate Substrate 0.5633 P-glycoprotein inhibitor I Inhibitor 0.546 P-glycoprotein inhibitor II Non-inhibitor 0.7937 Renal organic cation transporter Non-inhibitor 0.7553 CYP450 2C9 substrate Non-substrate 0.6231 CYP450 2D6 substrate Non-substrate 0.8042 CYP450 3A4 substrate Non-substrate 0.545 CYP450 1A2 substrate Non-inhibitor 0.8043 CYP450 2C9 inhibitor Non-inhibitor 0.6949 CYP450 2D6 inhibitor Non-inhibitor 0.8496 CYP450 2C19 inhibitor Non-inhibitor 0.6987 CYP450 3A4 inhibitor Inhibitor 0.6708 CYP450 inhibitory promiscuity Low CYP Inhibitory Promiscuity 0.9341 Ames test Non AMES toxic 0.6048 Carcinogenicity Non-carcinogens 0.6467 Biodegradation Not ready biodegradable 0.9615 Rat acute toxicity 2.4974 LD50, mol/kg Not applicable hERG inhibition (predictor I) Weak inhibitor 0.857 hERG inhibition (predictor II) Non-inhibitor 0.5826
Spectra
- Mass Spec (NIST)
- Not Available
- Spectra
- Chromatographic Properties
Collision Cross Sections (CCS)
Adduct CCS Value (Å2) Source type Source [M-H]- 220.55852 predictedDeepCCS 1.0 (2019) [M+H]+ 222.39125 predictedDeepCCS 1.0 (2019) [M+Na]+ 228.13165 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.
1. DetailsGag-Pol polyprotein
- Kind
- Protein
- Organism
- Not Available
- Pharmacological action
- Unknown
- General Function
- Zinc ion binding
- Specific Function
- Gag-Pol polyprotein: Mediates, with Gag polyrotein, the essential events in virion assembly, including binding the plasma membrane, making the protein-protein interactions necessary to create spher...
- Gene Name
- gag-pol
- Uniprot ID
- P03366
- Uniprot Name
- Gag-Pol polyprotein
- Molecular Weight
- 163287.51 Da
References
2. DetailsV-1 protease
- Kind
- Protein
- Organism
- Human immunodeficiency virus 1
- Pharmacological action
- Unknown
- General Function
- Aspartic-type endopeptidase activity
- Specific Function
- Not Available
- Gene Name
- ORF
- Uniprot ID
- Q9Q2G8
- Uniprot Name
- V-1 protease
- Molecular Weight
- 10792.72 Da
References
- Huang PP, Randolph JT, Klein LL, Vasavanonda S, Dekhtyar T, Stoll VS, Kempf DJ: Synthesis and antiviral activity of P1' arylsulfonamide azacyclic urea HIV protease inhibitors. Bioorg Med Chem Lett. 2004 Aug 2;14(15):4075-8. [Article]
Drug created at June 13, 2005 13:24 / Updated at June 12, 2020 16:52