NAV

Acetyl Dithranol

Identification

Generic Name
Acetyl Dithranol
DrugBank Accession Number
DB02019
Background

Not Available

Type
Small Molecule
Groups
Experimental
Structure
3D
Similar Structures
Weight
Average: 284.2635
Monoisotopic: 284.068473494
Chemical Formula
C16H12O5
Synonyms
Not Available
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Pharmacology

Indication

Not Available

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Pharmacodynamics

Not Available

Mechanism of action
TargetActionsOrganism
UActVA 6 proteinNot AvailableStreptomyces 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
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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
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
PubChem Compound
4471188
PubChem Substance
46504623
ChemSpider
3669580
BindingDB
50059618
ChEBI
33092
ChEMBL
CHEMBL321113
ZINC
ZINC000006528316
PDBe Ligand
ADL
PDB Entries
1n5s

Clinical Trials

Clinical Trials
PhaseStatusPurposeConditionsCount

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
PropertyValueSource
Water Solubility0.0948 mg/mLALOGPS
logP2.81ALOGPS
logP3.88Chemaxon
logS-3.5ALOGPS
pKa (Strongest Acidic)3.41Chemaxon
pKa (Strongest Basic)-5.6Chemaxon
Physiological Charge-1Chemaxon
Hydrogen Acceptor Count5Chemaxon
Hydrogen Donor Count3Chemaxon
Polar Surface Area94.83 Å2Chemaxon
Rotatable Bond Count2Chemaxon
Refractivity75.58 m3·mol-1Chemaxon
Polarizability28.29 Å3Chemaxon
Number of Rings3Chemaxon
Bioavailability1Chemaxon
Rule of FiveYesChemaxon
Ghose FilterYesChemaxon
Veber's RuleNoChemaxon
MDDR-like RuleNoChemaxon
Predicted ADMET Features
PropertyValueProbability
Human Intestinal Absorption+0.9489
Blood Brain Barrier+0.7258
Caco-2 permeable-0.6093
P-glycoprotein substrateSubstrate0.5109
P-glycoprotein inhibitor INon-inhibitor0.9448
P-glycoprotein inhibitor IINon-inhibitor0.9637
Renal organic cation transporterNon-inhibitor0.9059
CYP450 2C9 substrateNon-substrate0.7886
CYP450 2D6 substrateNon-substrate0.8717
CYP450 3A4 substrateNon-substrate0.6407
CYP450 1A2 substrateNon-inhibitor0.8955
CYP450 2C9 inhibitorNon-inhibitor0.8616
CYP450 2D6 inhibitorNon-inhibitor0.9293
CYP450 2C19 inhibitorNon-inhibitor0.958
CYP450 3A4 inhibitorNon-inhibitor0.924
CYP450 inhibitory promiscuityLow CYP Inhibitory Promiscuity0.9413
Ames testAMES toxic0.666
CarcinogenicityNon-carcinogens0.9355
BiodegradationNot ready biodegradable0.7522
Rat acute toxicity3.4239 LD50, mol/kg Not applicable
hERG inhibition (predictor I)Weak inhibitor0.9392
hERG inhibition (predictor II)Non-inhibitor0.9171
ADMET data is predicted using admetSAR, a free tool for evaluating chemical ADMET properties. (23092397)

Spectra

Mass Spec (NIST)
Not Available
Spectra
SpectrumSpectrum TypeSplash Key
Predicted GC-MS Spectrum - GC-MSPredicted GC-MSsplash10-07d0-0490000000-b7a20be9570e8ca4d6af
Predicted MS/MS Spectrum - 10V, Positive (Annotated)Predicted LC-MS/MSsplash10-014r-0090000000-4ab084b7dfcae4d9f626
Predicted MS/MS Spectrum - 20V, Positive (Annotated)Predicted LC-MS/MSsplash10-000i-0090000000-38af39f76135fad92ffb
Predicted MS/MS Spectrum - 10V, Negative (Annotated)Predicted LC-MS/MSsplash10-000i-0090000000-4fde9c640ff77665ded4
Predicted MS/MS Spectrum - 40V, Positive (Annotated)Predicted LC-MS/MSsplash10-0aor-6590000000-4ba23d19a02574873014
Predicted MS/MS Spectrum - 20V, Negative (Annotated)Predicted LC-MS/MSsplash10-00dr-0090000000-11f3735d2eca21cd62b4
Predicted MS/MS Spectrum - 40V, Negative (Annotated)Predicted LC-MS/MSsplash10-0apr-0590000000-beef597443a29d6f8785
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]-167.55495
predicted
DeepCCS 1.0 (2019)
[M+H]+169.91313
predicted
DeepCCS 1.0 (2019)
[M+Na]+176.13622
predicted
DeepCCS 1.0 (2019)

Targets

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Details1. ActVA 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
  1. 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