Ochromycinone
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This drug entry is a stub and has not been fully annotated. It is scheduled to be annotated soon.
Explore a selection of our essential drug information below, or:
Identification
- Generic Name
- Ochromycinone
- DrugBank Accession Number
- DB15644
- Background
Ochromycinone is under investigation in clinical trial NCT01047943 (STA-21 Topical Efficacy on Psoriasis).
- Type
- Small Molecule
- Groups
- Investigational
- Structure
- Weight
- Average: 306.317
Monoisotopic: 306.089208931 - Chemical Formula
- C19H14O4
- Synonyms
- (+)-ochromycinone
- (3s)-3.beta.-methyl-8-hydroxy-1,2,3,4,7,12-hexahydrobenzo(a)anthracene-1,7,12-trione
- Benz(a)anthracene-1,7,12(2h)-trione, 3,4-dihydro-8-hydroxy-3-methyl-, (s)-
- External IDs
- J655.169F
- STA-21
Pharmacology
- Indication
Not Available
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- Pharmacodynamics
Not Available
- Mechanism of action
- 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
- Classification
- Not classified
- Affected organisms
- Not Available
Chemical Identifiers
- UNII
- CKZ6P7I25M
- CAS number
- 28882-53-3
- InChI Key
- ZAWXOCUFQSQDJS-VIFPVBQESA-N
- InChI
- InChI=1S/C19H14O4/c1-9-7-10-5-6-12-17(15(10)14(21)8-9)19(23)11-3-2-4-13(20)16(11)18(12)22/h2-6,9,20H,7-8H2,1H3/t9-/m0/s1
- IUPAC Name
- (3S)-8-hydroxy-3-methyl-1,2,3,4,7,12-hexahydrotetraphene-1,7,12-trione
- SMILES
- C[C@@H]1CC(=O)C2=C3C(=O)C4=C(C(O)=CC=C4)C(=O)C3=CC=C2C1
References
- General References
- Not Available
- External Links
- ChemSpider
- 9983594
- ChEMBL
- CHEMBL256705
- ZINC
- ZINC000006481654
Clinical Trials
Pharmacoeconomics
- Manufacturers
- Not Available
- Packagers
- Not Available
- Dosage Forms
- Not Available
- Prices
- Not Available
- Patents
- Not Available
Properties
- State
- Not Available
- Experimental Properties
- Not Available
- Predicted Properties
Property Value Source Water Solubility 0.0155 mg/mL ALOGPS logP 3.72 ALOGPS logP 3.86 Chemaxon logS -4.3 ALOGPS pKa (Strongest Acidic) 7.82 Chemaxon pKa (Strongest Basic) -6 Chemaxon Physiological Charge 0 Chemaxon Hydrogen Acceptor Count 4 Chemaxon Hydrogen Donor Count 1 Chemaxon Polar Surface Area 71.44 Å2 Chemaxon Rotatable Bond Count 0 Chemaxon Refractivity 85.95 m3·mol-1 Chemaxon Polarizability 32.07 Å3 Chemaxon Number of Rings 4 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
- Not Available
Spectra
- Mass Spec (NIST)
- Not Available
- Spectra
Spectrum Spectrum Type Splash Key Predicted MS/MS Spectrum - 10V, Positive (Annotated) Predicted LC-MS/MS splash10-0a4i-0019000000-a2dff48112620f986b3c Predicted MS/MS Spectrum - 20V, Positive (Annotated) Predicted LC-MS/MS splash10-0a4i-0059000000-e0a1117f8b76cf05f29e Predicted MS/MS Spectrum - 10V, Negative (Annotated) Predicted LC-MS/MS splash10-0a4i-0009000000-6b025983a3f510541433 Predicted MS/MS Spectrum - 40V, Positive (Annotated) Predicted LC-MS/MS splash10-0079-0390000000-493369510a9bf5ce7159 Predicted MS/MS Spectrum - 20V, Negative (Annotated) Predicted LC-MS/MS splash10-0a4i-0019000000-dba8da5e80774745e29c Predicted MS/MS Spectrum - 40V, Negative (Annotated) Predicted LC-MS/MS splash10-01ri-0090000000-9c6ac86c70c94cf9e48d 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]- 181.661021 predictedDarkChem Lite v0.1.0 [M-H]- 181.589021 predictedDarkChem Lite v0.1.0 [M+H]+ 181.517021 predictedDarkChem Lite v0.1.0 [M+H]+ 182.346321 predictedDarkChem Lite v0.1.0 [M+Na]+ 181.802021 predictedDarkChem Lite v0.1.0 [M+Na]+ 181.449521 predictedDarkChem Lite v0.1.0
Drug created at March 23, 2020 20:13 / Updated at June 12, 2020 16:53