Identification
- Generic Name
- 3-DIPHENOL-6-NITRO-3H-BENZO[DE]ISOCHROMEN-1-ONE
- DrugBank Accession Number
- DB08204
- Background
Not Available
- Type
- Small Molecule
- Groups
- Experimental
- Structure
Structure for 3-DIPHENOL-6-NITRO-3H-BENZO[DE]ISOCHROMEN-1-ONE (DB08204)
- Weight
- Average: 413.379
Monoisotopic: 413.089937217 - Chemical Formula
- C24H15NO6
- 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 UThymidylate synthase Not Available Lactobacillus casei - 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 nitronaphthalenes. These are polycyclic aromatic compounds containing a naphthalene moiety substituted by one or more nitro groups.
- Kingdom
- Organic compounds
- Super Class
- Benzenoids
- Class
- Naphthalenes
- Sub Class
- Nitronaphthalenes
- Direct Parent
- Nitronaphthalenes
- Alternative Parents
- 2-benzopyrans / Nitroaromatic compounds / 1-hydroxy-2-unsubstituted benzenoids / Benzene and substituted derivatives / Lactones / Carboxylic acid esters / Propargyl-type 1,3-dipolar organic compounds / Oxacyclic compounds / Organic oxoazanium compounds / Monocarboxylic acids and derivatives show 5 more
- Substituents
- 1-hydroxy-2-unsubstituted benzenoid / 1-nitronaphthalene / 2-benzopyran / Allyl-type 1,3-dipolar organic compound / Aromatic heteropolycyclic compound / Benzopyran / C-nitro compound / Carboxylic acid derivative / Carboxylic acid ester / Hydrocarbon derivative show 17 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
- FLWABCQDXUKNQY-UHFFFAOYSA-N
- InChI
- InChI=1S/C24H15NO6/c26-16-8-4-14(5-9-16)24(15-6-10-17(27)11-7-15)20-12-13-21(25(29)30)18-2-1-3-19(22(18)20)23(28)31-24/h1-13,26-27H
- IUPAC Name
- 4,4-bis(4-hydroxyphenyl)-8-nitro-3-oxatricyclo[7.3.1.0^{5,13}]trideca-1(12),5(13),6,8,10-pentaen-2-one
- SMILES
- OC1=CC=C(C=C1)C1(OC(=O)C2=CC=CC3=C(C=CC1=C23)[N+]([O-])=O)C1=CC=C(O)C=C1
References
- General References
- Not Available
- External Links
- PubChem Compound
- 448781
- PubChem Substance
- 99444675
- ChemSpider
- 395476
- BindingDB
- 50077849
- ChEMBL
- CHEMBL303950
- ZINC
- ZINC000006567585
- PDBe Ligand
- MR2
- PDB Entries
- 1tsm
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 0.00373 mg/mL ALOGPS logP 3.81 ALOGPS logP 5.28 Chemaxon logS -5 ALOGPS pKa (Strongest Acidic) 9.16 Chemaxon pKa (Strongest Basic) -6 Chemaxon Physiological Charge 0 Chemaxon Hydrogen Acceptor Count 5 Chemaxon Hydrogen Donor Count 2 Chemaxon Polar Surface Area 109.9 Å2 Chemaxon Rotatable Bond Count 3 Chemaxon Refractivity 113.81 m3·mol-1 Chemaxon Polarizability 40.91 Å3 Chemaxon Number of Rings 5 Chemaxon Bioavailability 1 Chemaxon Rule of Five No Chemaxon Ghose Filter Yes Chemaxon Veber's Rule No Chemaxon MDDR-like Rule No Chemaxon - Predicted ADMET Features
Property Value Probability Human Intestinal Absorption + 0.8521 Blood Brain Barrier - 0.6044 Caco-2 permeable - 0.5462 P-glycoprotein substrate Non-substrate 0.6176 P-glycoprotein inhibitor I Non-inhibitor 0.8376 P-glycoprotein inhibitor II Non-inhibitor 0.7196 Renal organic cation transporter Non-inhibitor 0.9246 CYP450 2C9 substrate Non-substrate 0.7588 CYP450 2D6 substrate Non-substrate 0.8419 CYP450 3A4 substrate Substrate 0.5846 CYP450 1A2 substrate Non-inhibitor 0.7074 CYP450 2C9 inhibitor Non-inhibitor 0.6273 CYP450 2D6 inhibitor Non-inhibitor 0.8945 CYP450 2C19 inhibitor Non-inhibitor 0.6832 CYP450 3A4 inhibitor Non-inhibitor 0.8189 CYP450 inhibitory promiscuity Low CYP Inhibitory Promiscuity 0.7262 Ames test AMES toxic 0.7604 Carcinogenicity Non-carcinogens 0.6303 Biodegradation Not ready biodegradable 0.9904 Rat acute toxicity 2.7297 LD50, mol/kg Not applicable hERG inhibition (predictor I) Weak inhibitor 0.9335 hERG inhibition (predictor II) Non-inhibitor 0.8656
Spectra
- Mass Spec (NIST)
- Not Available
- Spectra
Spectrum Spectrum Type Splash Key Predicted GC-MS Spectrum - GC-MS Predicted GC-MS Not Available 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
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.
- Kind
- Protein
- Organism
- Lactobacillus casei
- Pharmacological action
- Unknown
- General Function
- Thymidylate synthase activity
- Specific Function
- Provides the sole de novo source of dTMP for DNA biosynthesis.
- Gene Name
- thyA
- Uniprot ID
- P00469
- Uniprot Name
- Thymidylate synthase
- Molecular Weight
- 36579.235 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 21:29 / Updated at June 12, 2020 16:52