NAV

Tioclomarol

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

Identification

Generic Name
Tioclomarol
DrugBank Accession Number
DB13451
Background

Not Available

Type
Small Molecule
Groups
Experimental
Structure
3D
Similar Structures
Weight
Average: 447.33
Monoisotopic: 446.0146356
Chemical Formula
C22H16Cl2O4S
Synonyms
  • Tioclomarol
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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.
DrugInteraction
Integrate drug-drug
interactions in your software
AbciximabThe risk or severity of bleeding can be increased when Abciximab is combined with Tioclomarol.
AceclofenacThe risk or severity of bleeding and hemorrhage can be increased when Aceclofenac is combined with Tioclomarol.
AcemetacinThe risk or severity of bleeding and hemorrhage can be increased when Tioclomarol is combined with Acemetacin.
AcenocoumarolThe risk or severity of bleeding can be increased when Acenocoumarol is combined with Tioclomarol.
AcetaminophenAcetaminophen may increase the anticoagulant activities of Tioclomarol.
Food Interactions
  • Avoid herbs and supplements with anticoagulant/antiplatelet activity. Examples include garlic, ginger, bilberry, danshen, piracetam, and ginkgo biloba.

Categories

ATC Codes
B01AA11 — Tioclomarol
Drug Categories
Chemical TaxonomyProvided by Classyfire
Description
This compound belongs to the class of organic compounds known as 4-hydroxycoumarins. These are coumarins that contain one or more hydroxyl groups attached to C4-position the coumarin skeleton.
Kingdom
Organic compounds
Super Class
Phenylpropanoids and polyketides
Class
Coumarins and derivatives
Sub Class
Hydroxycoumarins
Direct Parent
4-hydroxycoumarins
Alternative Parents
1-benzopyrans / Pyranones and derivatives / Chlorobenzenes / 2,5-disubstituted thiophenes / Aryl chlorides / Vinylogous acids / Heteroaromatic compounds / Secondary alcohols / Lactones / Oxacyclic compounds
show 4 more
Substituents
1-benzopyran / 2,5-disubstituted thiophene / 4-hydroxycoumarin / Alcohol / Aromatic alcohol / Aromatic heteropolycyclic compound / Aryl chloride / Aryl halide / Benzenoid / Benzopyran
show 18 more
Molecular Framework
Aromatic heteropolycyclic compounds
External Descriptors
Not Available
Affected organisms
Not Available

Chemical Identifiers

UNII
E5B7C16LFK
CAS number
22619-35-8
InChI Key
WRGOVNKNTPWHLZ-UHFFFAOYSA-N
InChI
InChI=1S/C22H16Cl2O4S/c23-13-7-5-12(6-8-13)16(25)11-15(18-9-10-19(24)29-18)20-21(26)14-3-1-2-4-17(14)28-22(20)27/h1-10,15-16,25-26H,11H2
IUPAC Name
3-[3-(4-chlorophenyl)-1-(5-chlorothiophen-2-yl)-3-hydroxypropyl]-4-hydroxy-2H-chromen-2-one
SMILES
OC(CC(C1=CC=C(Cl)S1)C1=C(O)C2=CC=CC=C2OC1=O)C1=CC=C(Cl)C=C1

References

General References
Not Available
ChemSpider
11236578
RxNav
163426
ChEBI
135730
ChEMBL
CHEMBL2105401
Wikipedia
Tioclomarol

Clinical Trials

Clinical Trials
PhaseStatusPurposeConditionsCount

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 Solubility0.000581 mg/mLALOGPS
logP4.78ALOGPS
logP5.37Chemaxon
logS-5.9ALOGPS
pKa (Strongest Acidic)4.83Chemaxon
pKa (Strongest Basic)-3.1Chemaxon
Physiological Charge-1Chemaxon
Hydrogen Acceptor Count3Chemaxon
Hydrogen Donor Count2Chemaxon
Polar Surface Area66.76 Å2Chemaxon
Rotatable Bond Count5Chemaxon
Refractivity113.59 m3·mol-1Chemaxon
Polarizability44.2 Å3Chemaxon
Number of Rings4Chemaxon
Bioavailability1Chemaxon
Rule of FiveNoChemaxon
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/MSsplash10-01tc-1913600000-f2ab9b7b7b4fb712866f
Predicted MS/MS Spectrum - 10V, Negative (Annotated)Predicted LC-MS/MSsplash10-0f6t-1200900000-469946ac2788b6edcde8
Predicted MS/MS Spectrum - 20V, Positive (Annotated)Predicted LC-MS/MSsplash10-004r-0910800000-64aa5dfc06f4c44d495f
Predicted MS/MS Spectrum - 20V, Negative (Annotated)Predicted LC-MS/MSsplash10-001i-9362800000-a398e8bf9144560fe0d2
Predicted MS/MS Spectrum - 40V, Positive (Annotated)Predicted LC-MS/MSsplash10-0k92-2429400000-043e4e646e77f38bbf5e
Predicted MS/MS Spectrum - 40V, Negative (Annotated)Predicted LC-MS/MSsplash10-001i-9000000000-88c64935a75455aa272f
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]-188.2929
predicted
DeepCCS 1.0 (2019)
[M+H]+190.6509
predicted
DeepCCS 1.0 (2019)
[M+Na]+197.33922
predicted
DeepCCS 1.0 (2019)

Drug created at June 23, 2017 20:42 / Updated at February 21, 2021 18:54