[4-R-(4-ALPHA,6-BETA,7-BETA]-HEXAHYDRO-5,6-DI(HYDROXY)-1,3-DI(ALLYL)-4,7-BISPHENYLMETHYL)-2H-1,3-DIAZEPINONE
Identification
- Generic Name
- [4-R-(4-ALPHA,6-BETA,7-BETA]-HEXAHYDRO-5,6-DI(HYDROXY)-1,3-DI(ALLYL)-4,7-BISPHENYLMETHYL)-2H-1,3-DIAZEPINONE
- DrugBank Accession Number
- DB06910
- Background
Not Available
- Type
- Small Molecule
- Groups
- Experimental
- Structure
Structure for [4-R-(4-ALPHA,6-BETA,7-BETA]-HEXAHYDRO-5,6-DI(HYDROXY)-1,3-DI(ALLYL)-4,7-BISPHENYLMETHYL)-2H-1,3-DIAZEPINONE (DB06910)
- Weight
- Average: 406.5173
Monoisotopic: 406.225642836 - Chemical Formula
- C25H30N2O3
- 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 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.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 1,3-diazepanes. These are diazepanes having the two nitrogen atoms at position 1 and 3 of the diazepane ring.
- Kingdom
- Organic compounds
- Super Class
- Organoheterocyclic compounds
- Class
- Diazepanes
- Sub Class
- 1,3-diazepanes
- Direct Parent
- 1,3-diazepanes
- Alternative Parents
- Benzene and substituted derivatives / Ureas / Secondary alcohols / 1,2-diols / Azacyclic compounds / Organopnictogen compounds / Organonitrogen compounds / Organic oxides / Hydrocarbon derivatives / Carbonyl compounds
- Substituents
- 1,2-diol / 1,3-diazepane / Alcohol / Aromatic heteromonocyclic compound / Azacycle / Benzenoid / Carbonic acid derivative / Carbonyl group / Hydrocarbon derivative / Monocyclic benzene moiety
- Molecular Framework
- Aromatic heteromonocyclic compounds
- External Descriptors
- Not Available
- Affected organisms
- Not Available
Chemical Identifiers
- UNII
- Not Available
- CAS number
- Not Available
- InChI Key
- IWJSQELMWLOYSO-LWSSLDFYSA-N
- InChI
- InChI=1S/C25H30N2O3/c1-3-15-26-21(17-19-11-7-5-8-12-19)23(28)24(29)22(27(16-4-2)25(26)30)18-20-13-9-6-10-14-20/h3-14,21-24,28-29H,1-2,15-18H2/t21-,22-,23+,24+/m1/s1
- IUPAC Name
- (4R,5S,6S,7R)-4,7-dibenzyl-5,6-dihydroxy-1,3-bis(prop-2-en-1-yl)-1,3-diazepan-2-one
- SMILES
- [H][C@]1(CC2=CC=CC=C2)N(CC=C)C(=O)N(CC=C)[C@]([H])(CC2=CC=CC=C2)[C@]([H])(O)[C@@]1([H])O
References
- General References
- Not Available
- External Links
- PubChem Compound
- 446158
- PubChem Substance
- 99443381
- ChemSpider
- 393590
- BindingDB
- 152
- ChEMBL
- CHEMBL284314
- ZINC
- ZINC000003786324
- PDBe Ligand
- 216
- PDB Entries
- 1hwr
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 0.25 mg/mL ALOGPS logP 2.97 ALOGPS logP 3.71 Chemaxon logS -3.2 ALOGPS pKa (Strongest Acidic) 13.23 Chemaxon pKa (Strongest Basic) -0.62 Chemaxon Physiological Charge 0 Chemaxon Hydrogen Acceptor Count 3 Chemaxon Hydrogen Donor Count 2 Chemaxon Polar Surface Area 64.01 Å2 Chemaxon Rotatable Bond Count 8 Chemaxon Refractivity 119.09 m3·mol-1 Chemaxon Polarizability 44.58 Å3 Chemaxon Number of Rings 3 Chemaxon Bioavailability 1 Chemaxon Rule of Five Yes Chemaxon Ghose Filter Yes Chemaxon Veber's Rule No Chemaxon MDDR-like Rule Yes Chemaxon - Predicted ADMET Features
Property Value Probability Human Intestinal Absorption + 0.9285 Blood Brain Barrier + 0.6682 Caco-2 permeable + 0.6985 P-glycoprotein substrate Substrate 0.6791 P-glycoprotein inhibitor I Inhibitor 0.5768 P-glycoprotein inhibitor II Non-inhibitor 0.7762 Renal organic cation transporter Non-inhibitor 0.6593 CYP450 2C9 substrate Non-substrate 0.7225 CYP450 2D6 substrate Non-substrate 0.7908 CYP450 3A4 substrate Non-substrate 0.5694 CYP450 1A2 substrate Non-inhibitor 0.8361 CYP450 2C9 inhibitor Non-inhibitor 0.6922 CYP450 2D6 inhibitor Non-inhibitor 0.9035 CYP450 2C19 inhibitor Non-inhibitor 0.6503 CYP450 3A4 inhibitor Non-inhibitor 0.5092 CYP450 inhibitory promiscuity Low CYP Inhibitory Promiscuity 0.7999 Ames test Non AMES toxic 0.6376 Carcinogenicity Non-carcinogens 0.9271 Biodegradation Not ready biodegradable 0.9958 Rat acute toxicity 2.3444 LD50, mol/kg Not applicable hERG inhibition (predictor I) Weak inhibitor 0.8985 hERG inhibition (predictor II) Non-inhibitor 0.5055
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
- 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
- P04585
- Uniprot Name
- Gag-Pol polyprotein
- Molecular Weight
- 162041.05 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 21:17 / Updated at June 12, 2020 16:52