NAV

Ochromycinone

This drug entry is a stub and has not been fully annotated. It is scheduled to be annotated soon.

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
3D
Similar Structures
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
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Pharmacology

Indication

Not Available

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Contraindications & Blackbox Warnings
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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
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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
ChemSpider
9983594
ChEMBL
CHEMBL256705
ZINC
ZINC000006481654

Clinical Trials

Clinical Trials
PhaseStatusPurposeConditionsCount
1, 2CompletedTreatmentPsoriasis1

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
PropertyValueSource
Water Solubility0.0155 mg/mLALOGPS
logP3.72ALOGPS
logP3.86Chemaxon
logS-4.3ALOGPS
pKa (Strongest Acidic)7.82Chemaxon
pKa (Strongest Basic)-6Chemaxon
Physiological Charge0Chemaxon
Hydrogen Acceptor Count4Chemaxon
Hydrogen Donor Count1Chemaxon
Polar Surface Area71.44 Å2Chemaxon
Rotatable Bond Count0Chemaxon
Refractivity85.95 m3·mol-1Chemaxon
Polarizability32.07 Å3Chemaxon
Number of Rings4Chemaxon
Bioavailability1Chemaxon
Rule of FiveYesChemaxon
Ghose FilterYesChemaxon
Veber's RuleNoChemaxon
MDDR-like RuleNoChemaxon
Predicted ADMET Features
Not Available

Spectra

Mass Spec (NIST)
Not Available
Spectra
SpectrumSpectrum TypeSplash Key
Predicted MS/MS Spectrum - 10V, Positive (Annotated)Predicted LC-MS/MSsplash10-0a4i-0019000000-a2dff48112620f986b3c
Predicted MS/MS Spectrum - 20V, Positive (Annotated)Predicted LC-MS/MSsplash10-0a4i-0059000000-e0a1117f8b76cf05f29e
Predicted MS/MS Spectrum - 10V, Negative (Annotated)Predicted LC-MS/MSsplash10-0a4i-0009000000-6b025983a3f510541433
Predicted MS/MS Spectrum - 40V, Positive (Annotated)Predicted LC-MS/MSsplash10-0079-0390000000-493369510a9bf5ce7159
Predicted MS/MS Spectrum - 20V, Negative (Annotated)Predicted LC-MS/MSsplash10-0a4i-0019000000-dba8da5e80774745e29c
Predicted MS/MS Spectrum - 40V, Negative (Annotated)Predicted LC-MS/MSsplash10-01ri-0090000000-9c6ac86c70c94cf9e48d
Predicted 1H NMR Spectrum1D NMRNot Applicable
Predicted 13C NMR Spectrum1D NMRNot Applicable
Chromatographic Properties
Collision Cross Sections (CCS)
AdductCCS Value (Å2)Source typeSource
[M-H]-181.661021
predicted
DarkChem Lite v0.1.0
[M-H]-181.589021
predicted
DarkChem Lite v0.1.0
[M+H]+181.517021
predicted
DarkChem Lite v0.1.0
[M+H]+182.346321
predicted
DarkChem Lite v0.1.0
[M+Na]+181.802021
predicted
DarkChem Lite v0.1.0
[M+Na]+181.449521
predicted
DarkChem Lite v0.1.0

Drug created at March 23, 2020 20:13 / Updated at June 12, 2020 16:53