N-(TERT-BUTYL)-3,5-DIMETHYL-N'-[(5-METHYL-2,3-DIHYDRO-1,4-BENZODIOXIN-6-YL)CARBONYL]BENZOHYDRAZIDE
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Identification
- Generic Name
- N-(TERT-BUTYL)-3,5-DIMETHYL-N'-[(5-METHYL-2,3-DIHYDRO-1,4-BENZODIOXIN-6-YL)CARBONYL]BENZOHYDRAZIDE
- DrugBank Accession Number
- DB07929
- Background
Not Available
- Type
- Small Molecule
- Groups
- Experimental
- Structure
- Weight
- Average: 396.4794
Monoisotopic: 396.204907394 - Chemical Formula
- C23H28N2O4
- Synonyms
- Not Available
Pharmacology
- Indication
Not Available
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- Pharmacodynamics
Not Available
- Mechanism of action
Target Actions Organism UOxysterols receptor LXR-alpha Not Available Humans URetinoic acid receptor RXR-beta 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. 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 benzo-1,4-dioxanes. These are heterocyclic compounds containing a benzene ring fused to a 1,4-dioxane ring.
- Kingdom
- Organic compounds
- Super Class
- Organoheterocyclic compounds
- Class
- Benzodioxanes
- Sub Class
- Benzo-1,4-dioxanes
- Direct Parent
- Benzo-1,4-dioxanes
- Alternative Parents
- Benzoic acids and derivatives / m-Xylenes / Benzoyl derivatives / Alkyl aryl ethers / Para dioxins / Carboxylic acid hydrazides / Oxacyclic compounds / Organopnictogen compounds / Organonitrogen compounds / Organic oxides show 1 more
- Substituents
- Alkyl aryl ether / Aromatic heteropolycyclic compound / Benzenoid / Benzo-1,4-dioxane / Benzoic acid or derivatives / Benzoyl / Carboxylic acid derivative / Carboxylic acid hydrazide / Ether / Hydrocarbon derivative show 11 more
- Molecular Framework
- Aromatic heteropolycyclic compounds
- External Descriptors
- Not Available
- Affected organisms
- Not Available
Chemical Identifiers
- UNII
- Not Available
- CAS number
- Not Available
- InChI Key
- JGJACZABNQGPMT-UHFFFAOYSA-N
- InChI
- InChI=1S/C23H28N2O4/c1-14-11-15(2)13-17(12-14)22(27)25(23(4,5)6)24-21(26)18-7-8-19-20(16(18)3)29-10-9-28-19/h7-8,11-13H,9-10H2,1-6H3,(H,24,26)
- IUPAC Name
- N'-tert-butyl-N'-(3,5-dimethylbenzoyl)-5-methyl-2,3-dihydro-1,4-benzodioxine-6-carbohydrazide
- SMILES
- CC1=CC(=CC(C)=C1)C(=O)N(NC(=O)C1=C(C)C2=C(OCCO2)C=C1)C(C)(C)C
References
- General References
- Not Available
- External Links
- PubChem Compound
- 448258
- PubChem Substance
- 99444400
- ChemSpider
- 395116
- ChEMBL
- CHEMBL254520
- ZINC
- ZINC000006521894
- PDBe Ligand
- HWG
- PDB Entries
- 1r20
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 0.0102 mg/mL ALOGPS logP 3.53 ALOGPS logP 4.42 Chemaxon logS -4.6 ALOGPS pKa (Strongest Acidic) 10 Chemaxon pKa (Strongest Basic) -3.1 Chemaxon Physiological Charge 0 Chemaxon Hydrogen Acceptor Count 4 Chemaxon Hydrogen Donor Count 1 Chemaxon Polar Surface Area 67.87 Å2 Chemaxon Rotatable Bond Count 4 Chemaxon Refractivity 113.46 m3·mol-1 Chemaxon Polarizability 43.44 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 No Chemaxon - Predicted ADMET Features
Property Value Probability Human Intestinal Absorption + 0.939 Blood Brain Barrier + 0.8132 Caco-2 permeable - 0.5055 P-glycoprotein substrate Non-substrate 0.5241 P-glycoprotein inhibitor I Inhibitor 0.5753 P-glycoprotein inhibitor II Non-inhibitor 0.687 Renal organic cation transporter Non-inhibitor 0.8941 CYP450 2C9 substrate Non-substrate 0.8061 CYP450 2D6 substrate Non-substrate 0.7928 CYP450 3A4 substrate Substrate 0.732 CYP450 1A2 substrate Non-inhibitor 0.5916 CYP450 2C9 inhibitor Inhibitor 0.5985 CYP450 2D6 inhibitor Non-inhibitor 0.8956 CYP450 2C19 inhibitor Inhibitor 0.5232 CYP450 3A4 inhibitor Non-inhibitor 0.7474 CYP450 inhibitory promiscuity High CYP Inhibitory Promiscuity 0.549 Ames test Non AMES toxic 0.6369 Carcinogenicity Non-carcinogens 0.7188 Biodegradation Not ready biodegradable 1.0 Rat acute toxicity 2.4038 LD50, mol/kg Not applicable hERG inhibition (predictor I) Weak inhibitor 0.9859 hERG inhibition (predictor II) Non-inhibitor 0.7093
Spectra
- Mass Spec (NIST)
- Not Available
- Spectra
Spectrum Spectrum Type Splash Key Predicted GC-MS Spectrum - GC-MS Predicted GC-MS splash10-001i-1901000000-91c24ba11fd9848200dc Predicted MS/MS Spectrum - 10V, Positive (Annotated) Predicted LC-MS/MS splash10-001l-0905000000-93dc3cd619ea07e1062c Predicted MS/MS Spectrum - 10V, Negative (Annotated) Predicted LC-MS/MS splash10-014i-0109000000-8719b2e4f9d8c48de7f9 Predicted MS/MS Spectrum - 20V, Positive (Annotated) Predicted LC-MS/MS splash10-001i-3900000000-99c5644deba623b8b8b1 Predicted MS/MS Spectrum - 20V, Negative (Annotated) Predicted LC-MS/MS splash10-0ar1-0916000000-e83be8a1a227fb45dba0 Predicted MS/MS Spectrum - 40V, Positive (Annotated) Predicted LC-MS/MS splash10-0aov-2900000000-7bc647b817da3b8b4faf Predicted MS/MS Spectrum - 40V, Negative (Annotated) Predicted LC-MS/MS splash10-0a4i-4900000000-c45cce2f4b61383a6dd4 Predicted 1H NMR Spectrum 1D NMR Not Applicable Predicted 13C NMR Spectrum 1D NMR Not Applicable - Chromatographic Properties
Collision Cross Sections (CCS)
Adduct CCS Value (Å2) Source type Source [M-H]- 201.98375 predictedDeepCCS 1.0 (2019) [M+H]+ 204.37932 predictedDeepCCS 1.0 (2019) [M+Na]+ 210.333 predictedDeepCCS 1.0 (2019)
Targets
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1. DetailsOxysterols receptor LXR-alpha
- Kind
- Protein
- Organism
- Humans
- Pharmacological action
- Unknown
- General Function
- Zinc ion binding
- Specific Function
- Nuclear receptor. Interaction with RXR shifts RXR from its role as a silent DNA-binding partner to an active ligand-binding subunit in mediating retinoid responses through target genes defined by L...
- Gene Name
- NR1H3
- Uniprot ID
- Q13133
- Uniprot Name
- Oxysterols receptor LXR-alpha
- Molecular Weight
- 50395.34 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]
2. DetailsRetinoic acid receptor RXR-beta
- Kind
- Protein
- Organism
- Humans
- Pharmacological action
- Unknown
- General Function
- Zinc ion binding
- Specific Function
- Receptor for retinoic acid. Retinoic acid receptors bind as heterodimers to their target response elements in response to their ligands, all-trans or 9-cis retinoic acid, and regulate gene expressi...
- Gene Name
- RXRB
- Uniprot ID
- P28702
- Uniprot Name
- Retinoic acid receptor RXR-beta
- Molecular Weight
- 56921.38 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 21:27 / Updated at June 12, 2020 16:52