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Identification
NameMolybdenum Cofactor
Accession NumberDB02137  (EXPT02517)
TypeSmall Molecule
GroupsExperimental
Description

Absence 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
SynonymLanguageCode
MoCoNot AvailableNot Available
Prescription ProductsNot Available
Generic Prescription ProductsNot Available
Over the Counter ProductsNot Available
International BrandsNot Available
Brand mixturesNot Available
SaltsNot Available
CategoriesNot 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
Taxonomy
DescriptionThis compound belongs to the class of organic compounds known as pyranopterins and derivatives. These are pterin derivatives in which a pyran ring is fused either to the pyrimidine ring or the pyrazine ring of the pterin moiety.
KingdomOrganic compounds
Super ClassOrganoheterocyclic compounds
ClassPteridines and derivatives
Sub ClassPterins and derivatives
Direct ParentPyranopterins and derivatives
Alternative Parents
Substituents
  • Pyranopterin
  • Secondary aliphatic/aromatic amine
  • Alkyl phosphate
  • Pyrimidine
  • Pyran
  • Phosphoric acid ester
  • Organic phosphoric acid derivative
  • Organic phosphate
  • Heteroaromatic compound
  • Oxacycle
  • Azacycle
  • Thioenol
  • Secondary amine
  • Alkylthiol
  • Hydrocarbon derivative
  • Organic transition metal salt
  • Organic salt
  • Organosulfur compound
  • Organooxygen compound
  • Organonitrogen compound
  • Organic hydroxide
  • Amine
  • Organic cation
  • Aromatic heteropolycyclic compound
Molecular FrameworkAromatic heteropolycyclic compounds
External DescriptorsNot Available
Pharmacology
IndicationNot Available
PharmacodynamicsNot Available
Mechanism of actionNot Available
AbsorptionNot Available
Volume of distributionNot Available
Protein bindingNot Available
Metabolism
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
ADMET
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 substrateNon-inhibitor0.676
CYP450 2D6 substrateNon-inhibitor0.8556
CYP450 2C19 substrateNon-inhibitor0.6579
CYP450 3A4 substrateNon-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
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
Spectra
Mass Spec (NIST)Not Available
SpectraNot 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 ReferenceNot Available
External Links
ATC CodesNot Available
AHFS CodesNot Available
PDB Entries
FDA labelNot Available
MSDSNot Available
Interactions
Drug InteractionsNot Available
Food InteractionsNot Available

Targets

1. Aldehyde oxidoreductase

Kind: protein

Organism: Desulfovibrio gigas

Pharmacological action: unknown

Components

Name UniProt ID Details
Aldehyde oxidoreductase Q46509 Details

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
  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

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Drug created on June 13, 2005 07:24 / Updated on September 16, 2013 17:17