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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
SaltsNot Available
Brand namesNot Available
Brand mixturesNot Available
CategoriesNot Available
CAS number872689-63-9
WeightAverage: 519.26
Monoisotopic: 520.876248059
Chemical FormulaC10H10MoN5O8PS2
InChI KeyInChIKey=UCICVTHYJCEWTJ-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[8.7.0.0^{3,8}.0^{11,15}]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
Mass SpecNot Available
Taxonomy
KingdomOrganic Compounds
SuperclassHeterocyclic Compounds
ClassPteridines and Derivatives
SubclassPterins and Derivatives
Direct parentPyranopterins and Derivatives
Alternative parentsPyrimidones; Organophosphate Esters; Organic Phosphoric Acids; Primary Aromatic Amines; Pyrans; Hemiaminals; Polyamines; Metalloheterocyclic Compounds; Secondary Amines; Ethers
Substituentspyrimidone; organic phosphate; pyran; primary aromatic amine; pyrimidine; phosphoric acid ester; hemiaminal; ether; polyamine; secondary amine; primary amine; amine; organonitrogen compound
Classification descriptionThis compound belongs to the 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.
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
Property Value Probability
Human Intestinal Absorption - 0.8706
Blood Brain Barrier + 0.7596
Caco-2 permeable - 0.6277
P-glycoprotein substrate Substrate 0.5628
P-glycoprotein inhibitor I Non-inhibitor 0.794
P-glycoprotein inhibitor II Non-inhibitor 0.98
Renal organic cation transporter Non-inhibitor 0.906
CYP450 2C9 substrate Non-substrate 0.78
CYP450 2D6 substrate Non-substrate 0.807
CYP450 3A4 substrate Non-substrate 0.5134
CYP450 1A2 substrate Non-inhibitor 0.6659
CYP450 2C9 substrate Non-inhibitor 0.676
CYP450 2D6 substrate Non-inhibitor 0.8556
CYP450 2C19 substrate Non-inhibitor 0.6579
CYP450 3A4 substrate Non-inhibitor 0.6865
CYP450 inhibitory promiscuity Low CYP Inhibitory Promiscuity 0.7582
Ames test Non AMES toxic 0.593
Carcinogenicity Non-carcinogens 0.8947
Biodegradation Not ready biodegradable 0.7628
Rat acute toxicity 2.6176 LD50, mol/kg Not applicable
hERG inhibition (predictor I) Weak inhibitor 0.9814
hERG inhibition (predictor II) Non-inhibitor 0.665
Pharmacoeconomics
ManufacturersNot Available
PackagersNot Available
Dosage formsNot Available
PricesNot Available
PatentsNot Available
Properties
Statesolid
Experimental PropertiesNot Available
Predicted Properties
PropertyValueSource
water solubility1.61e+01 g/lALOGPS
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 area213.32ChemAxon
rotatable bond count3ChemAxon
refractivity97.61ChemAxon
polarizability38.11ChemAxon
number of rings4ChemAxon
bioavailability0ChemAxon
rule of fiveNoChemAxon
Ghose filterNoChemAxon
Veber's ruleNoChemAxon
MDDR-like ruleNoChemAxon
Spectra
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
ResourceLink
PubChem Compound46936308
PubChem Substance46505896
ChEBI21437
ChEMBL
HETPCD
WikipediaMolybdenum_cofactor
ATC CodesNot Available
AHFS CodesNot Available
PDB Entries
FDA labelNot Available
MSDSNot Available
Interactions
Drug InteractionsNot Available
Food InteractionsNot Available

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

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