2-[4-(Hydroxy-Methoxy-Methyl)-Benzyl]-7-(4-Hydroxymethyl-Benzyl)-1,1-Dioxo-3,6-Bis-Phenoxymethyl-1lambda6-[1,2,7]Thiadiazepane-4,5-Diol
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Identification
- Generic Name
- 2-[4-(Hydroxy-Methoxy-Methyl)-Benzyl]-7-(4-Hydroxymethyl-Benzyl)-1,1-Dioxo-3,6-Bis-Phenoxymethyl-1lambda6-[1,2,7]Thiadiazepane-4,5-Diol
- DrugBank Accession Number
- DB04042
- Background
Not Available
- Type
- Small Molecule
- Groups
- Experimental
- Structure
- Weight
- Average: 664.765
Monoisotopic: 664.245451578 - Chemical Formula
- C35H40N2O9S
- Synonyms
- Not Available
Pharmacology
- Indication
Not Available
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- Pharmacodynamics
Not Available
- Mechanism of action
Target Actions Organism UGag-Pol polyprotein Not Available - 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 benzylethers. These are aromatic ethers with the general formula ROCR' (R = alkyl, aryl; R'=benzene).
- Kingdom
- Organic compounds
- Super Class
- Benzenoids
- Class
- Benzene and substituted derivatives
- Sub Class
- Benzylethers
- Direct Parent
- Benzylethers
- Alternative Parents
- Phenoxy compounds / Phenol ethers / Benzyl alcohols / Alkyl aryl ethers / Sulfuric acid diamides / Secondary alcohols / Hemiacetals / 1,2-diols / Azacyclic compounds / Primary alcohols show 4 more
- Substituents
- 1,2-diol / Alcohol / Alkyl aryl ether / Aromatic alcohol / Aromatic heteromonocyclic compound / Azacycle / Benzyl alcohol / Benzylether / Ether / Hemiacetal show 13 more
- Molecular Framework
- Aromatic heteromonocyclic compounds
- External Descriptors
- sulfuric amide, sultam, thiadiazepane (CHEBI:40675)
- Affected organisms
- Not Available
Chemical Identifiers
- UNII
- Not Available
- CAS number
- Not Available
- InChI Key
- XLJNZONSWKENRP-VABIIVNOSA-N
- InChI
- InChI=1S/C35H40N2O9S/c1-44-35(41)28-18-16-26(17-19-28)21-37-32(24-46-30-10-6-3-7-11-30)34(40)33(39)31(23-45-29-8-4-2-5-9-29)36(47(37,42)43)20-25-12-14-27(22-38)15-13-25/h2-19,31-35,38-41H,20-24H2,1H3/t31-,32-,33+,34+,35+/m1/s1
- IUPAC Name
- (3R,4S,5S,6R)-4,5-dihydroxy-2-({4-[(S)-hydroxy(methoxy)methyl]phenyl}methyl)-7-{[4-(hydroxymethyl)phenyl]methyl}-3,6-bis(phenoxymethyl)-1lambda6,2,7-thiadiazepane-1,1-dione
- SMILES
- [H][C@](O)(OC)C1=CC=C(CN2[C@]([H])(COC3=CC=CC=C3)[C@]([H])(O)[C@@]([H])(O)[C@@]([H])(COC3=CC=CC=C3)N(CC3=CC=C(CO)C=C3)S2(=O)=O)C=C1
References
- General References
- Not Available
- External Links
- PubChem Compound
- 17753826
- PubChem Substance
- 46505466
- ChemSpider
- 16743827
- ZINC
- ZINC000058626840
- PDBe Ligand
- AHF
- PDB Entries
- 1g35
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 0.0873 mg/mL ALOGPS logP 2.97 ALOGPS logP 3.07 Chemaxon logS -3.9 ALOGPS pKa (Strongest Acidic) 11.66 Chemaxon pKa (Strongest Basic) -2.8 Chemaxon Physiological Charge 0 Chemaxon Hydrogen Acceptor Count 10 Chemaxon Hydrogen Donor Count 4 Chemaxon Polar Surface Area 149.23 Å2 Chemaxon Rotatable Bond Count 13 Chemaxon Refractivity 175.47 m3·mol-1 Chemaxon Polarizability 70.84 Å3 Chemaxon Number of Rings 5 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
Property Value Probability Human Intestinal Absorption + 0.7736 Blood Brain Barrier - 0.7214 Caco-2 permeable - 0.6271 P-glycoprotein substrate Substrate 0.6962 P-glycoprotein inhibitor I Non-inhibitor 0.5643 P-glycoprotein inhibitor II Non-inhibitor 0.9685 Renal organic cation transporter Non-inhibitor 0.7929 CYP450 2C9 substrate Non-substrate 0.6111 CYP450 2D6 substrate Non-substrate 0.7978 CYP450 3A4 substrate Non-substrate 0.546 CYP450 1A2 substrate Non-inhibitor 0.7778 CYP450 2C9 inhibitor Non-inhibitor 0.7132 CYP450 2D6 inhibitor Non-inhibitor 0.8579 CYP450 2C19 inhibitor Non-inhibitor 0.6883 CYP450 3A4 inhibitor Non-inhibitor 0.5473 CYP450 inhibitory promiscuity Low CYP Inhibitory Promiscuity 0.9493 Ames test Non AMES toxic 0.6332 Carcinogenicity Non-carcinogens 0.8242 Biodegradation Not ready biodegradable 0.6875 Rat acute toxicity 2.5196 LD50, mol/kg Not applicable hERG inhibition (predictor I) Weak inhibitor 0.901 hERG inhibition (predictor II) Inhibitor 0.5886
Spectra
- Mass Spec (NIST)
- Not Available
- Spectra
- Chromatographic Properties
Collision Cross Sections (CCS)
Adduct CCS Value (Å2) Source type Source [M-H]- 242.00319 predictedDeepCCS 1.0 (2019) [M+H]+ 243.75804 predictedDeepCCS 1.0 (2019) [M+Na]+ 249.84476 predictedDeepCCS 1.0 (2019)
Targets
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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
Drug created at June 13, 2005 13:24 / Updated at June 12, 2020 16:52