NAV

Myxothiazol

Identification

Generic Name
Myxothiazol
DrugBank Accession Number
DB04741
Background

Not Available

Type
Small Molecule
Groups
Experimental
Structure
3D
Similar Structures
Weight
Average: 487.678
Monoisotopic: 487.196333317
Chemical Formula
C25H33N3O3S2
Synonyms
  • (+)-myxothiazol
  • Myxothiazol A
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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
TargetActionsOrganism
UCytochrome b-c1 complex subunit 1, mitochondrialNot AvailableHumans
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
AcenocoumarolThe therapeutic efficacy of Acenocoumarol can be increased when used in combination with Myxothiazol.
DicoumarolThe therapeutic efficacy of Dicoumarol can be increased when used in combination with Myxothiazol.
FluindioneThe therapeutic efficacy of Fluindione can be increased when used in combination with Myxothiazol.
PhenindioneThe therapeutic efficacy of Phenindione can be increased when used in combination with Myxothiazol.
PhenprocoumonThe therapeutic efficacy of Phenprocoumon can be increased when used in combination with Myxothiazol.
Food Interactions
Not Available

Categories

Drug Categories
Chemical TaxonomyProvided by Classyfire
Description
This compound belongs to the class of organic compounds known as 2,4-disubstituted thiazoles. These are compounds containing a thiazole ring substituted at the positions 2 and 3.
Kingdom
Organic compounds
Super Class
Organoheterocyclic compounds
Class
Azoles
Sub Class
Thiazoles
Direct Parent
2,4-disubstituted thiazoles
Alternative Parents
Vinylogous esters / Heteroaromatic compounds / Primary carboxylic acid amides / Dialkyl ethers / Azacyclic compounds / Organopnictogen compounds / Organonitrogen compounds / Organic oxides / Hydrocarbon derivatives / Carbonyl compounds
Substituents
2,4-disubstituted 1,3-thiazole / Aromatic heteromonocyclic compound / Azacycle / Carbonyl group / Carboxamide group / Carboxylic acid derivative / Dialkyl ether / Ether / Heteroaromatic compound / Hydrocarbon derivative
Molecular Framework
Aromatic heteromonocyclic compounds
External Descriptors
Not Available
Affected organisms
Not Available

Chemical Identifiers

UNII
6VY98BQ7NB
CAS number
76706-55-3
InChI Key
XKTFQMCPGMTBMD-FYHMSGCOSA-N
InChI
InChI=1S/C25H33N3O3S2/c1-16(2)9-7-8-10-17(3)24-28-20(15-33-24)25-27-19(14-32-25)11-12-21(30-5)18(4)22(31-6)13-23(26)29/h7-18,21H,1-6H3,(H2,26,29)/b9-7+,10-8+,12-11+,22-13+/t17-,18+,21-/m0/s1
IUPAC Name
(2E,4R,5S,6E)-3,5-dimethoxy-4-methyl-7-(2-{2-[(2S,3E,5E)-7-methylocta-3,5-dien-2-yl]-1,3-thiazol-4-yl}-1,3-thiazol-4-yl)hepta-2,6-dienamide
SMILES
CO[C@@H](\C=C\C1=CSC(=N1)C1=CSC(=N1)[C@@H](C)\C=C\C=C\C(C)C)[C@@H](C)C(\OC)=C/C(N)=O

References

General References
Not Available
KEGG Compound
C15674
PubChem Compound
10972974
PubChem Substance
46507900
ChemSpider
9148180
ChEBI
25461
ChEMBL
CHEMBL454568
ZINC
ZINC000012504487
PDBe Ligand
MYX
Wikipedia
Myxothiazol
PDB Entries
1sqp / 5yjx

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 Solubility0.00149 mg/mLALOGPS
logP5.38ALOGPS
logP4.96Chemaxon
logS-5.5ALOGPS
pKa (Strongest Acidic)15.91Chemaxon
pKa (Strongest Basic)0.97Chemaxon
Physiological Charge0Chemaxon
Hydrogen Acceptor Count5Chemaxon
Hydrogen Donor Count1Chemaxon
Polar Surface Area87.33 Å2Chemaxon
Rotatable Bond Count12Chemaxon
Refractivity149.97 m3·mol-1Chemaxon
Polarizability55.01 Å3Chemaxon
Number of Rings2Chemaxon
Bioavailability1Chemaxon
Rule of FiveYesChemaxon
Ghose FilterNoChemaxon
Veber's RuleNoChemaxon
MDDR-like RuleNoChemaxon
Predicted ADMET Features
PropertyValueProbability
Human Intestinal Absorption+0.9968
Blood Brain Barrier+0.8673
Caco-2 permeable-0.516
P-glycoprotein substrateNon-substrate0.7141
P-glycoprotein inhibitor INon-inhibitor0.5443
P-glycoprotein inhibitor IINon-inhibitor0.9211
Renal organic cation transporterNon-inhibitor0.9296
CYP450 2C9 substrateNon-substrate0.887
CYP450 2D6 substrateNon-substrate0.821
CYP450 3A4 substrateNon-substrate0.567
CYP450 1A2 substrateInhibitor0.7004
CYP450 2C9 inhibitorNon-inhibitor0.5735
CYP450 2D6 inhibitorNon-inhibitor0.907
CYP450 2C19 inhibitorNon-inhibitor0.5595
CYP450 3A4 inhibitorNon-inhibitor0.8704
CYP450 inhibitory promiscuityHigh CYP Inhibitory Promiscuity0.5756
Ames testNon AMES toxic0.586
CarcinogenicityNon-carcinogens0.7632
BiodegradationNot ready biodegradable0.9552
Rat acute toxicity2.3626 LD50, mol/kg Not applicable
hERG inhibition (predictor I)Weak inhibitor0.9989
hERG inhibition (predictor II)Non-inhibitor0.8833
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 MS/MS Spectrum - 10V, Positive (Annotated)Predicted LC-MS/MSsplash10-03dr-0002900000-3bba760cdf06bdd32000
Predicted MS/MS Spectrum - 20V, Positive (Annotated)Predicted LC-MS/MSsplash10-0ika-0003900000-22ffb5345a36861df8cf
Predicted MS/MS Spectrum - 10V, Negative (Annotated)Predicted LC-MS/MSsplash10-000i-0000900000-7fae0c7bc32d54167a96
Predicted MS/MS Spectrum - 20V, Negative (Annotated)Predicted LC-MS/MSsplash10-052f-4017900000-f1342f2b954531abc040
Predicted MS/MS Spectrum - 40V, Positive (Annotated)Predicted LC-MS/MSsplash10-0a4i-3239300000-a7131d4e91b4bb46d251
Predicted MS/MS Spectrum - 40V, Negative (Annotated)Predicted LC-MS/MSsplash10-0006-7119400000-d8aba630d3140d910a9a
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]-256.8093921
predicted
DarkChem Lite v0.1.0
[M-H]-223.10838
predicted
DeepCCS 1.0 (2019)
[M+H]+258.0003921
predicted
DarkChem Lite v0.1.0
[M+H]+225.20526
predicted
DeepCCS 1.0 (2019)
[M+Na]+257.9143921
predicted
DarkChem Lite v0.1.0
[M+Na]+230.94566
predicted
DeepCCS 1.0 (2019)

Targets

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Details1. Cytochrome b-c1 complex subunit 1, mitochondrial
Kind
Protein
Organism
Humans
Pharmacological action
Unknown
General Function
Zinc ion binding
Specific Function
This is a component of the ubiquinol-cytochrome c reductase complex (complex III or cytochrome b-c1 complex), which is part of the mitochondrial respiratory chain. This protein may mediate formatio...
Gene Name
UQCRC1
Uniprot ID
P31930
Uniprot Name
Cytochrome b-c1 complex subunit 1, mitochondrial
Molecular Weight
52645.305 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 September 11, 2007 17:49 / Updated at June 12, 2020 16:52