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.

Drug	Interaction
Integrate drug-drug interactions in your software
Acenocoumarol	The therapeutic efficacy of Acenocoumarol can be increased when used in combination with Myxothiazol.
Dicoumarol	The therapeutic efficacy of Dicoumarol can be increased when used in combination with Myxothiazol.
Fluindione	The therapeutic efficacy of Fluindione can be increased when used in combination with Myxothiazol.
Phenindione	The therapeutic efficacy of Phenindione can be increased when used in combination with Myxothiazol.
Phenprocoumon	The therapeutic efficacy of Phenprocoumon can be increased when used in combination with Myxothiazol.

Food Interactions

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

External Links

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

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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

Property	Value	Source
Water Solubility	0.00149 mg/mL	ALOGPS
logP	5.38	ALOGPS
logP	4.96	Chemaxon
logS	-5.5	ALOGPS
pKa (Strongest Acidic)	15.91	Chemaxon
pKa (Strongest Basic)	0.97	Chemaxon
Physiological Charge	0	Chemaxon
Hydrogen Acceptor Count	5	Chemaxon
Hydrogen Donor Count	1	Chemaxon
Polar Surface Area	87.33 Å²	Chemaxon
Rotatable Bond Count	12	Chemaxon
Refractivity	149.97 m³·mol^-1	Chemaxon
Polarizability	55.01 Å³	Chemaxon
Number of Rings	2	Chemaxon
Bioavailability	1	Chemaxon
Rule of Five	Yes	Chemaxon
Ghose Filter	No	Chemaxon
Veber's Rule	No	Chemaxon
MDDR-like Rule	No	Chemaxon

Predicted ADMET Features

Property	Value	Probability
Human Intestinal Absorption	+	0.9968
Blood Brain Barrier	+	0.8673
Caco-2 permeable	-	0.516
P-glycoprotein substrate	Non-substrate	0.7141
P-glycoprotein inhibitor I	Non-inhibitor	0.5443
P-glycoprotein inhibitor II	Non-inhibitor	0.9211
Renal organic cation transporter	Non-inhibitor	0.9296
CYP450 2C9 substrate	Non-substrate	0.887
CYP450 2D6 substrate	Non-substrate	0.821
CYP450 3A4 substrate	Non-substrate	0.567
CYP450 1A2 substrate	Inhibitor	0.7004
CYP450 2C9 inhibitor	Non-inhibitor	0.5735
CYP450 2D6 inhibitor	Non-inhibitor	0.907
CYP450 2C19 inhibitor	Non-inhibitor	0.5595
CYP450 3A4 inhibitor	Non-inhibitor	0.8704
CYP450 inhibitory promiscuity	High CYP Inhibitory Promiscuity	0.5756
Ames test	Non AMES toxic	0.586
Carcinogenicity	Non-carcinogens	0.7632
Biodegradation	Not ready biodegradable	0.9552
Rat acute toxicity	2.3626 LD50, mol/kg	Not applicable
hERG inhibition (predictor I)	Weak inhibitor	0.9989
hERG inhibition (predictor II)	Non-inhibitor	0.8833

ADMET data is predicted using admetSAR, a free tool for evaluating chemical ADMET properties. (23092397)

Spectra

Mass Spec (NIST)

Not Available

Spectra

Spectrum	Spectrum Type	Splash Key
Predicted MS/MS Spectrum - 10V, Positive (Annotated)	Predicted LC-MS/MS	splash10-03dr-0002900000-3bba760cdf06bdd32000
Predicted MS/MS Spectrum - 20V, Positive (Annotated)	Predicted LC-MS/MS	splash10-0ika-0003900000-22ffb5345a36861df8cf
Predicted MS/MS Spectrum - 10V, Negative (Annotated)	Predicted LC-MS/MS	splash10-000i-0000900000-7fae0c7bc32d54167a96
Predicted MS/MS Spectrum - 20V, Negative (Annotated)	Predicted LC-MS/MS	splash10-052f-4017900000-f1342f2b954531abc040
Predicted MS/MS Spectrum - 40V, Positive (Annotated)	Predicted LC-MS/MS	splash10-0a4i-3239300000-a7131d4e91b4bb46d251
Predicted MS/MS Spectrum - 40V, Negative (Annotated)	Predicted LC-MS/MS	splash10-0006-7119400000-d8aba630d3140d910a9a
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]-	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: Component of the ubiquinol-cytochrome c oxidoreductase, a multisubunit transmembrane complex that is part of the mitochondrial electron transport chain which drives oxidative phosphorylation. The respiratory chain contains 3 multisubunit complexes succinate dehydrogenase (complex II, CII), ubiquinol-cytochrome c oxidoreductase (cytochrome b-c1 complex, complex III, CIII) and cytochrome c oxidase (complex IV, CIV), that cooperate to transfer electrons derived from NADH and succinate to molecular oxygen, creating an electrochemical gradient over the inner membrane that drives transmembrane transport and the ATP synthase. The cytochrome b-c1 complex catalyzes electron transfer from ubiquinol to cytochrome c, linking this redox reaction to translocation of protons across the mitochondrial inner membrane, with protons being carried across the membrane as hydrogens on the quinol. In the process called Q cycle, 2 protons are consumed from the matrix, 4 protons are released into the intermembrane space and 2 electrons are passed to cytochrome c (By similarity). The 2 core subunits UQCRC1/QCR1 and UQCRC2/QCR2 are homologous to the 2 mitochondrial-processing peptidase (MPP) subunits beta-MPP and alpha-MPP respectively, and they seem to have preserved their MPP processing properties (By similarity). May be involved in the in situ processing of UQCRFS1 into the mature Rieske protein and its mitochondrial targeting sequence (MTS)/subunit 9 when incorporated into complex III (Probable). Seems to play an important role in the maintenance of proper mitochondrial function in nigral dopaminergic neurons (PubMed:33141179)
Specific Function: metal ion binding
Gene Name: UQCRC1
Uniprot ID: P31930
Uniprot Name: Cytochrome b-c1 complex subunit 1, mitochondrial
Molecular Weight: 52645.305 Da

References

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

Myxothiazol

Overview

Identification

Structure for Myxothiazol (DB04741)

Pharmacology

Interactions

Categories

Chemical Identifiers

References

Clinical Trials

Clinical Trial & Rare Diseases Add-on Data Package

Pharmacoeconomics

Properties

Spectra

Collision Cross Sections (CCS)

Targets

References