NAV

bis(molybdopterin)tungsten cofactor

Identification

Generic Name
bis(molybdopterin)tungsten cofactor
DrugBank Accession Number
DB01794
Background

Not Available

Type
Small Molecule
Groups
Experimental
Structure
Similar Structures
Weight
Average: 990.77
Monoisotopic: 989.899095
Chemical Formula
C20H20MgN10O12P2S4W
Synonyms
  • Tungstopterin
  • W-molybdopterin cofactor
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Pharmacology

Indication

Not Available

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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
Not Available
Chemical TaxonomyProvided by Classyfire
Description
This compound belongs to the class of organic compounds known as molybdopterins. These are cofactors or analogs thereof, with a structure based on a furan ring fused to a pterin. In addition, the pyran ring features two thiolates, which serve as ligands in molybdo- and tungstoenzymes. In some cases, the alkyl phosphate group is replaced by an alkyl diphosphate nucleotide.
Kingdom
Organic compounds
Super Class
Organoheterocyclic compounds
Class
Pteridines and derivatives
Sub Class
Pterins and derivatives
Direct Parent
Molybdopterins
Alternative Parents
Pyranopterins and derivatives / Secondary alkylarylamines / Pyrimidones / Aminopyrimidines and derivatives / Pyrans / Imidolactams / Organic phosphoric acids and derivatives / Vinylogous amides / Heteroaromatic compounds / Lactams
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Substituents
Amine / Aminopyrimidine / Aromatic heteropolycyclic compound / Azacycle / Heteroaromatic compound / Hydrocarbon derivative / Imidolactam / Lactam / Metalloheterocycle / Molybdopterin
show 20 more
Molecular Framework
Aromatic heteropolycyclic compounds
External Descriptors
W-molybdopterin cofactor (CHEBI:30402)
Affected organisms
Not Available

Chemical Identifiers

UNII
Not Available
CAS number
Not Available
InChI Key
TXTOFHXWJBZWPO-UHFFFAOYSA-F
InChI
InChI=1S/2C10H14N5O6PS2.Mg.W/c2*11-10-14-7-4(8(16)15-10)12-3-6(24)5(23)2(21-9(3)13-7)1-20-22(17,18)19;;/h2*2-3,9,12,23-24H,1H2,(H2,17,18,19)(H4,11,13,14,15,16);;/q;;+2;+4/p-8
IUPAC Name
10,32-diamino-8,19,23,34-tetraoxo-15,18,20,22,24,27-hexaoxa-2,40,41,42-tetrathia-6,9,11,13,29,31,33,36-octaaza-19lambda5,23lambda5-diphospha-1-tungsta-21-magnesanonacyclo[36.2.1.1^{1,4}.0^{3,16}.0^{5,14}.0^{7,12}.0^{26,39}.0^{28,37}.0^{30,35}]dotetraconta-3,7(12),10,30(35),31,38-hexaene-19,23-bis(olate)
SMILES
NC1=NC2=C(NC3C(N2)OC2COP([O-])(=O)O[Mg]OP([O-])(=O)OCC4OC5NC6=C(NC5C5=C4S[W]4(SC2=C3S4)S5)C(=O)NC(N)=N6)C(=O)N1

References

General References
Not Available
PubChem Compound
5460240
PubChem Substance
46506611
ChemSpider
21865033
ChEBI
30402
PDBe Ligand
PTT

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 Solubility15.2 mg/mLALOGPS
logP0.3ALOGPS
logP-1Chemaxon
logS-1.8ALOGPS
pKa (Strongest Acidic)3.94Chemaxon
pKa (Strongest Basic)1.25Chemaxon
Physiological Charge-2Chemaxon
Hydrogen Acceptor Count16Chemaxon
Hydrogen Donor Count8Chemaxon
Polar Surface Area318.72 Å2Chemaxon
Rotatable Bond Count0Chemaxon
Refractivity189.66 m3·mol-1Chemaxon
Polarizability71.12 Å3Chemaxon
Number of Rings9Chemaxon
Bioavailability0Chemaxon
Rule of FiveNoChemaxon
Ghose FilterNoChemaxon
Veber's RuleNoChemaxon
MDDR-like RuleNoChemaxon
Predicted ADMET Features
PropertyValueProbability
Human Intestinal Absorption-0.9812
Blood Brain Barrier+0.5879
Caco-2 permeable-0.622
P-glycoprotein substrateSubstrate0.5667
P-glycoprotein inhibitor INon-inhibitor0.7252
P-glycoprotein inhibitor IINon-inhibitor0.9772
Renal organic cation transporterNon-inhibitor0.9118
CYP450 2C9 substrateNon-substrate0.8079
CYP450 2D6 substrateNon-substrate0.8075
CYP450 3A4 substrateNon-substrate0.5098
CYP450 1A2 substrateNon-inhibitor0.6665
CYP450 2C9 inhibitorNon-inhibitor0.6809
CYP450 2D6 inhibitorNon-inhibitor0.8617
CYP450 2C19 inhibitorNon-inhibitor0.6368
CYP450 3A4 inhibitorNon-inhibitor0.7211
CYP450 inhibitory promiscuityLow CYP Inhibitory Promiscuity0.6935
Ames testNon AMES toxic0.5861
CarcinogenicityNon-carcinogens0.885
BiodegradationNot ready biodegradable0.9775
Rat acute toxicity2.6088 LD50, mol/kg Not applicable
hERG inhibition (predictor I)Weak inhibitor0.9725
hERG inhibition (predictor II)Non-inhibitor0.5616
ADMET data is predicted using admetSAR, a free tool for evaluating chemical ADMET properties. (23092397)

Spectra

Mass Spec (NIST)
Not Available
Spectra
Not Available
Chromatographic Properties
Collision Cross Sections (CCS)
Not Available

Drug created at June 13, 2005 13:24 / Updated at June 12, 2020 16:52