Acetyl Dithranol
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Identification
- Generic Name
- Acetyl Dithranol
- DrugBank Accession Number
- DB02019
- Background
Not Available
- Type
- Small Molecule
- Groups
- Experimental
- Structure
- Weight
- Average: 284.2635
Monoisotopic: 284.068473494 - Chemical Formula
- C16H12O5
- Synonyms
- Not Available
Pharmacology
- Indication
Not Available
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- Pharmacodynamics
Not Available
- Mechanism of action
Target Actions Organism UActVA 6 protein Not Available Streptomyces coelicolor - 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 anthracenes. These are organic compounds containing a system of three linearly fused benzene rings.
- Kingdom
- Organic compounds
- Super Class
- Benzenoids
- Class
- Anthracenes
- Sub Class
- Not Available
- Direct Parent
- Anthracenes
- Alternative Parents
- Aryl ketones / 1-hydroxy-4-unsubstituted benzenoids / 1-hydroxy-2-unsubstituted benzenoids / Vinylogous acids / Monocarboxylic acids and derivatives / Carboxylic acids / Organic oxides / Hydrocarbon derivatives
- Substituents
- 1-hydroxy-2-unsubstituted benzenoid / 1-hydroxy-4-unsubstituted benzenoid / Anthracene / Aromatic homopolycyclic compound / Aryl ketone / Carbonyl group / Carboxylic acid / Carboxylic acid derivative / Hydrocarbon derivative / Ketone
- Molecular Framework
- Aromatic homopolycyclic compounds
- External Descriptors
- Not Available
- Affected organisms
- Not Available
Chemical Identifiers
- UNII
- Not Available
- CAS number
- Not Available
- InChI Key
- IXLRLZOYKJERRA-UHFFFAOYSA-N
- InChI
- InChI=1S/C16H12O5/c17-11-3-1-2-8-6-9-4-5-10(7-12(18)19)15(20)14(9)16(21)13(8)11/h1-5,17,20H,6-7H2,(H,18,19)
- IUPAC Name
- 2-(1,8-dihydroxy-9-oxo-9,10-dihydroanthracen-2-yl)acetic acid
- SMILES
- OC(=O)CC1=C(O)C2=C(CC3=C(C(O)=CC=C3)C2=O)C=C1
References
- General References
- Not Available
- External Links
- PubChem Compound
- 4471188
- PubChem Substance
- 46504623
- ChemSpider
- 3669580
- BindingDB
- 50059618
- ChEBI
- 33092
- ChEMBL
- CHEMBL321113
- ZINC
- ZINC000006528316
- PDBe Ligand
- ADL
- PDB Entries
- 1n5s
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 0.0948 mg/mL ALOGPS logP 2.81 ALOGPS logP 3.88 Chemaxon logS -3.5 ALOGPS pKa (Strongest Acidic) 3.41 Chemaxon pKa (Strongest Basic) -5.6 Chemaxon Physiological Charge -1 Chemaxon Hydrogen Acceptor Count 5 Chemaxon Hydrogen Donor Count 3 Chemaxon Polar Surface Area 94.83 Å2 Chemaxon Rotatable Bond Count 2 Chemaxon Refractivity 75.58 m3·mol-1 Chemaxon Polarizability 28.29 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 + 0.9489 Blood Brain Barrier + 0.7258 Caco-2 permeable - 0.6093 P-glycoprotein substrate Substrate 0.5109 P-glycoprotein inhibitor I Non-inhibitor 0.9448 P-glycoprotein inhibitor II Non-inhibitor 0.9637 Renal organic cation transporter Non-inhibitor 0.9059 CYP450 2C9 substrate Non-substrate 0.7886 CYP450 2D6 substrate Non-substrate 0.8717 CYP450 3A4 substrate Non-substrate 0.6407 CYP450 1A2 substrate Non-inhibitor 0.8955 CYP450 2C9 inhibitor Non-inhibitor 0.8616 CYP450 2D6 inhibitor Non-inhibitor 0.9293 CYP450 2C19 inhibitor Non-inhibitor 0.958 CYP450 3A4 inhibitor Non-inhibitor 0.924 CYP450 inhibitory promiscuity Low CYP Inhibitory Promiscuity 0.9413 Ames test AMES toxic 0.666 Carcinogenicity Non-carcinogens 0.9355 Biodegradation Not ready biodegradable 0.7522 Rat acute toxicity 3.4239 LD50, mol/kg Not applicable hERG inhibition (predictor I) Weak inhibitor 0.9392 hERG inhibition (predictor II) Non-inhibitor 0.9171
Spectra
- Mass Spec (NIST)
- Not Available
- Spectra
Spectrum Spectrum Type Splash Key Predicted GC-MS Spectrum - GC-MS Predicted GC-MS splash10-07d0-0490000000-b7a20be9570e8ca4d6af Predicted MS/MS Spectrum - 10V, Positive (Annotated) Predicted LC-MS/MS splash10-014r-0090000000-4ab084b7dfcae4d9f626 Predicted MS/MS Spectrum - 20V, Positive (Annotated) Predicted LC-MS/MS splash10-000i-0090000000-38af39f76135fad92ffb Predicted MS/MS Spectrum - 10V, Negative (Annotated) Predicted LC-MS/MS splash10-000i-0090000000-4fde9c640ff77665ded4 Predicted MS/MS Spectrum - 40V, Positive (Annotated) Predicted LC-MS/MS splash10-0aor-6590000000-4ba23d19a02574873014 Predicted MS/MS Spectrum - 20V, Negative (Annotated) Predicted LC-MS/MS splash10-00dr-0090000000-11f3735d2eca21cd62b4 Predicted MS/MS Spectrum - 40V, Negative (Annotated) Predicted LC-MS/MS splash10-0apr-0590000000-beef597443a29d6f8785 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]- 167.55495 predictedDeepCCS 1.0 (2019) [M+H]+ 169.91313 predictedDeepCCS 1.0 (2019) [M+Na]+ 176.13622 predictedDeepCCS 1.0 (2019)
Targets
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1. DetailsActVA 6 protein
- Kind
- Protein
- Organism
- Streptomyces coelicolor
- Pharmacological action
- Unknown
- General Function
- Not Available
- Specific Function
- Not Available
- Gene Name
- actVA 6
- Uniprot ID
- Q53908
- Uniprot Name
- ActVA 6 protein
- Molecular Weight
- 12099.61 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 June 13, 2005 13:24 / Updated at June 12, 2020 16:52