3-[[(3R,4S,5S,6R)-7-Benzyl-4,5-dihydroxy-1,1-dioxo-3,6-bis(phenoxymethyl)-1,2,7-thiadiazepan-2-yl]methyl]-N-methylbenzamide
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Identification
- Generic Name
- 3-[[(3R,4S,5S,6R)-7-Benzyl-4,5-dihydroxy-1,1-dioxo-3,6-bis(phenoxymethyl)-1,2,7-thiadiazepan-2-yl]methyl]-N-methylbenzamide
- DrugBank Accession Number
- DB03076
- Background
Not Available
- Type
- Small Molecule
- Groups
- Experimental
- Structure
- Weight
- Average: 631.738
Monoisotopic: 631.235221243 - Chemical Formula
- C34H37N3O7S
- Synonyms
- Not Available
- External IDs
- AHA047
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 benzamides. These are organic compounds containing a carboxamido substituent attached to a benzene ring.
- Kingdom
- Organic compounds
- Super Class
- Benzenoids
- Class
- Benzene and substituted derivatives
- Sub Class
- Benzoic acids and derivatives
- Direct Parent
- Benzamides
- Alternative Parents
- Phenoxy compounds / Phenol ethers / Benzoyl derivatives / Alkyl aryl ethers / Sulfuric acid diamides / Secondary carboxylic acid amides / Secondary alcohols / 1,2-diols / Azacyclic compounds / Organopnictogen compounds show 3 more
- Substituents
- 1,2-diol / Alcohol / Alkyl aryl ether / Aromatic heteromonocyclic compound / Azacycle / Benzamide / Benzoyl / Carboxamide group / Carboxylic acid derivative / Ether show 14 more
- Molecular Framework
- Aromatic heteromonocyclic compounds
- External Descriptors
- benzamides, sulfuric amide, sultam, thiadiazepane (CHEBI:44367)
- Affected organisms
- Not Available
Chemical Identifiers
- UNII
- Not Available
- CAS number
- Not Available
- InChI Key
- CGBDAHCDSVOMCF-FYZVQMPESA-N
- InChI
- InChI=1S/C34H37N3O7S/c1-35-34(40)27-15-11-14-26(20-27)22-37-31(24-44-29-18-9-4-10-19-29)33(39)32(38)30(23-43-28-16-7-3-8-17-28)36(45(37,41)42)21-25-12-5-2-6-13-25/h2-20,30-33,38-39H,21-24H2,1H3,(H,35,40)/t30-,31-,32+,33+/m1/s1
- IUPAC Name
- 3-{[(3R,4S,5S,6R)-7-benzyl-4,5-dihydroxy-1,1-dioxo-3,6-bis(phenoxymethyl)-1lambda6,2,7-thiadiazepan-2-yl]methyl}-N-methylbenzamide
- SMILES
- CNC(=O)C1=CC=CC(CN2[C@H](COC3=CC=CC=C3)[C@H](O)[C@@H](O)[C@@H](COC3=CC=CC=C3)N(CC3=CC=CC=C3)S2(=O)=O)=C1
References
- General References
- Not Available
- External Links
- PubChem Compound
- 445754
- PubChem Substance
- 46509182
- ChemSpider
- 393304
- BindingDB
- 335
- ChEMBL
- CHEMBL357057
- ZINC
- ZINC000003833854
- PDBe Ligand
- NM1
- PDB Entries
- 1g2k
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 3.68 ALOGPS logP 3.4 Chemaxon logS -4.3 ALOGPS pKa (Strongest Acidic) 13.12 Chemaxon pKa (Strongest Basic) -0.72 Chemaxon Physiological Charge 0 Chemaxon Hydrogen Acceptor Count 8 Chemaxon Hydrogen Donor Count 3 Chemaxon Polar Surface Area 128.64 Å2 Chemaxon Rotatable Bond Count 11 Chemaxon Refractivity 170.03 m3·mol-1 Chemaxon Polarizability 65.97 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 + 0.8414 Blood Brain Barrier - 0.7587 Caco-2 permeable - 0.6403 P-glycoprotein substrate Substrate 0.7643 P-glycoprotein inhibitor I Non-inhibitor 0.5863 P-glycoprotein inhibitor II Non-inhibitor 0.9262 Renal organic cation transporter Non-inhibitor 0.8164 CYP450 2C9 substrate Non-substrate 0.5617 CYP450 2D6 substrate Non-substrate 0.8026 CYP450 3A4 substrate Non-substrate 0.5132 CYP450 1A2 substrate Non-inhibitor 0.7993 CYP450 2C9 inhibitor Non-inhibitor 0.6825 CYP450 2D6 inhibitor Non-inhibitor 0.8617 CYP450 2C19 inhibitor Non-inhibitor 0.7101 CYP450 3A4 inhibitor Inhibitor 0.7406 CYP450 inhibitory promiscuity Low CYP Inhibitory Promiscuity 0.9088 Ames test Non AMES toxic 0.6352 Carcinogenicity Non-carcinogens 0.8057 Biodegradation Not ready biodegradable 0.7393 Rat acute toxicity 2.5119 LD50, mol/kg Not applicable hERG inhibition (predictor I) Weak inhibitor 0.9709 hERG inhibition (predictor II) Inhibitor 0.5641
Spectra
- Mass Spec (NIST)
- Not Available
- Spectra
- Chromatographic Properties
Collision Cross Sections (CCS)
Adduct CCS Value (Å2) Source type Source [M-H]- 225.46265 predictedDeepCCS 1.0 (2019) [M+H]+ 227.8582 predictedDeepCCS 1.0 (2019) [M+Na]+ 233.80922 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