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Identification
NameMolybdenum Cofactor
Accession NumberDB02137  (EXPT02517)
TypeSmall Molecule
GroupsExperimental
DescriptionAbsence of molybdenum cofactor leads to accumulation of toxic levels of sulphite and neurological damage usually leading to death within months of birth, due to the lack of active sulfite oxidase.
Structure
Thumb
Synonyms
MoCo
External Identifiers Not Available
Approved Prescription ProductsNot Available
Approved Generic Prescription ProductsNot Available
Approved Over the Counter ProductsNot Available
Unapproved/Other Products Not Available
International BrandsNot Available
Brand mixturesNot Available
SaltsNot Available
Categories
UNIINot Available
CAS number872689-63-9
WeightAverage: 519.26
Monoisotopic: 520.876248059
Chemical FormulaC10H10MoN5O8PS2
InChI KeyUCICVTHYJCEWTJ-UHFFFAOYSA-J
InChI
InChI=1S/C10H14N5O6PS2.Mo.2O/c11-10-14-7-4(8(16)15-10)12-3-6(24)5(23)2(21-9(3)13-7)1-20-22(17,18)19;;;/h2-3,9,12,23-24H,1H2,(H2,17,18,19)(H4,11,13,14,15,16);;;/q;+2;;-1/p-4
IUPAC Name
5-amino-7,13-dioxo-16-[(phosphonatooxy)methyl]-17-oxa-12,14-dithia-2,4,6,9-tetraaza-13-molybdatetracyclo[8.7.0.0³,⁸.0¹¹,¹⁵]heptadeca-3(8),5,11(15)-trien-13-olate
SMILES
NC1=NC(=O)C2=C(NC3OC(COP([O-])([O-])=O)C4=C(S[Mo]([O-])(=O)S4)C3N2)N1
Pharmacology
IndicationNot Available
Structured Indications Not Available
PharmacodynamicsNot Available
Mechanism of action
TargetKindPharmacological actionActionsOrganismUniProt ID
Aldehyde oxidoreductaseProteinunknownNot AvailableDesulfovibrio gigasQ46509 details
Related Articles
AbsorptionNot Available
Volume of distributionNot Available
Protein bindingNot Available
MetabolismNot Available
Route of eliminationNot Available
Half lifeNot Available
ClearanceNot Available
ToxicityNot Available
Affected organismsNot Available
PathwaysNot Available
SNP Mediated EffectsNot Available
SNP Mediated Adverse Drug ReactionsNot Available
Interactions
Drug InteractionsNot Available
Food InteractionsNot Available
References
Synthesis Reference

Guenter Schwarz, Ralf Mendel, Jose Santamaria, Jochen Reiss, “Method for obtaining precursor Z and use thereof for the production of a means for therapy of human molybdenum cofactor deficiency.” U.S. Patent US20070037250, issued February 15, 2007.

US20070037250
General ReferencesNot Available
External Links
ATC CodesNot Available
AHFS CodesNot Available
PDB Entries
FDA labelNot Available
MSDSNot Available
Clinical Trials
Clinical Trials Not Available
Pharmacoeconomics
ManufacturersNot Available
PackagersNot Available
Dosage formsNot Available
PricesNot Available
PatentsNot Available
Properties
StateSolid
Experimental PropertiesNot Available
Predicted Properties
PropertyValueSource
Water Solubility16.1 mg/mLALOGPS
logP-0.66ALOGPS
logP-3.1ChemAxon
logS-1.6ALOGPS
pKa (Strongest Acidic)1.19ChemAxon
pKa (Strongest Basic)3.13ChemAxon
Physiological Charge-2ChemAxon
Hydrogen Acceptor Count12ChemAxon
Hydrogen Donor Count4ChemAxon
Polar Surface Area213.32 Å2ChemAxon
Rotatable Bond Count3ChemAxon
Refractivity97.61 m3·mol-1ChemAxon
Polarizability38.11 Å3ChemAxon
Number of Rings4ChemAxon
Bioavailability0ChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleYesChemAxon
Predicted ADMET features
PropertyValueProbability
Human Intestinal Absorption-0.8706
Blood Brain Barrier+0.7596
Caco-2 permeable-0.6277
P-glycoprotein substrateSubstrate0.5628
P-glycoprotein inhibitor INon-inhibitor0.794
P-glycoprotein inhibitor IINon-inhibitor0.98
Renal organic cation transporterNon-inhibitor0.906
CYP450 2C9 substrateNon-substrate0.78
CYP450 2D6 substrateNon-substrate0.807
CYP450 3A4 substrateNon-substrate0.5134
CYP450 1A2 substrateNon-inhibitor0.6659
CYP450 2C9 inhibitorNon-inhibitor0.676
CYP450 2D6 inhibitorNon-inhibitor0.8556
CYP450 2C19 inhibitorNon-inhibitor0.6579
CYP450 3A4 inhibitorNon-inhibitor0.6865
CYP450 inhibitory promiscuityLow CYP Inhibitory Promiscuity0.7582
Ames testNon AMES toxic0.593
CarcinogenicityNon-carcinogens0.8947
BiodegradationNot ready biodegradable0.7628
Rat acute toxicity2.6176 LD50, mol/kg Not applicable
hERG inhibition (predictor I)Weak inhibitor0.9814
hERG inhibition (predictor II)Non-inhibitor0.665
ADMET data is predicted using admetSAR, a free tool for evaluating chemical ADMET properties. (23092397 )
Spectra
Mass Spec (NIST)Not Available
SpectraNot Available
Taxonomy
DescriptionThis compound belongs to the class of chemical entities 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.
KingdomChemical entities
Super ClassOrganic compounds
ClassOrganoheterocyclic compounds
Sub ClassPteridines and derivatives
Direct ParentMolybdopterins
Alternative Parents
Substituents
  • Molybdopterin
  • Pyranopterin
  • Aminopyrimidine
  • Pyrimidone
  • Secondary aliphatic/aromatic amine
  • Organic phosphoric acid derivative
  • Phosphoric acid ester
  • Primary aromatic amine
  • Pyran
  • Pyrimidine
  • Alkyl phosphate
  • Heteroaromatic compound
  • Vinylogous amide
  • Metalloheterocycle
  • Oxacycle
  • Azacycle
  • Organic metal salt
  • Organic transition metal salt
  • Secondary amine
  • Organic nitrogen compound
  • Hydrocarbon derivative
  • Primary amine
  • Organic oxide
  • Organooxygen compound
  • Organonitrogen compound
  • Amine
  • Organic oxygen compound
  • Organic salt
  • Organopnictogen compound
  • Organic anion
  • Aromatic heteropolycyclic compound
Molecular FrameworkAromatic heteropolycyclic compounds
External DescriptorsNot Available

Targets

Kind
Protein
Organism
Desulfovibrio gigas
Pharmacological action
unknown
General Function:
Metal ion binding
Specific Function:
Not Available
Gene Name:
mop
Uniprot ID:
Q46509
Molecular Weight:
97033.97 Da
References
  1. Overington JP, Al-Lazikani B, Hopkins AL: How many drug targets are there? Nat Rev Drug Discov. 2006 Dec;5(12):993-6. [PubMed:17139284 ]
  2. Imming P, Sinning C, Meyer A: Drugs, their targets and the nature and number of drug targets. Nat Rev Drug Discov. 2006 Oct;5(10):821-34. [PubMed:17016423 ]
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Drug created on June 13, 2005 07:24 / Updated on August 17, 2016 12:23