Molybdenum Cofactor

Identification

Name
Molybdenum Cofactor
Accession Number
DB02137  (EXPT02517)
Type
Small Molecule
Groups
Experimental
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
  • MoCo
Categories
UNII
ATN6EG42UQ
CAS number
872689-63-9
Weight
Average: 844.47
Monoisotopic: 845.943749074
Chemical Formula
C19H26MoN8O16P2S2
InChI Key
NPLXXONEMJBRIW-MQPNXHJTSA-L
InChI
InChI=1S/C19H26N8O13P2S2.Mo.H2O.2O/c20-7-1-2-27(19(31)22-7)17-11(29)10(28)5(39-17)3-36-41(32,33)40-42(34,35)37-4-6-12(43)13(44)8-16(38-6)24-14-9(23-8)15(30)26-18(21)25-14;;;;/h1-2,5-6,8,10-11,16-17,23,28-29,43-44H,3-4H2,(H,32,33)(H,34,35)(H2,20,22,31)(H4,21,24,25,26,30);;1H2;;/q;+3;;;-1/p-2/t5-,6-,8+,10-,11-,16-,17-;;;;/m1..../s1
IUPAC Name
[(1R,10R,16R)-5-amino-16-[({[({[(2R,3S,4R,5R)-5-(4-amino-2-oxo-1,2-dihydropyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy}(hydroxy)phosphoryl)oxy](hydroxy)phosphoryl}oxy)methyl]-7-hydroxy-13-oxido-13-oxo-17-oxa-12,14-dithia-2,4,6,9-tetraaza-13-molybdatetracyclo[8.7.0.0³,⁸.0¹¹,¹⁵]heptadeca-3(8),4,6,11(15)-tetraen-13-yl]oxidanium
SMILES
[H][C@]1(COP(O)(=O)OP(O)(=O)OC[C@@]2([H])O[C@@]3([H])NC4=C(N[C@@]3([H])C3=C2S[Mo]([OH2+])([O-])(=O)S3)C(O)=NC(N)=N4)O[C@@]([H])(N2C=CC(N)=NC2=O)[C@]([H])(O)[C@]1([H])O

Pharmacology

Indication
Not Available
Pharmacodynamics
Not Available
Mechanism of action
TargetActionsOrganism
UAldehyde oxidoreductaseNot AvailableDesulfovibrio gigas
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
Toxicity
Not Available
Affected organisms
Not Available
Pathways
Not Available
Pharmacogenomic Effects/ADRs
Not Available

Interactions

Drug Interactions
Not Available
Food Interactions
Not 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 References
Not Available
External Links
PubChem Compound
131704190
PubChem Substance
46505896
ChemSpider
64873331
ChEBI
21437
HET
PCD
Wikipedia
Molybdenum_cofactor

Clinical Trials

Clinical Trials
Not Available

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 Solubility21.6 mg/mLALOGPS
logP0.38ALOGPS
logP-3.6ChemAxon
logS-1.6ALOGPS
pKa (Strongest Acidic)2.39ChemAxon
pKa (Strongest Basic)1.73ChemAxon
Physiological Charge-3ChemAxon
Hydrogen Acceptor Count20ChemAxon
Hydrogen Donor Count10ChemAxon
Polar Surface Area369.71 Å2ChemAxon
Rotatable Bond Count9ChemAxon
Refractivity172.51 m3·mol-1ChemAxon
Polarizability64.46 Å3ChemAxon
Number of Rings6ChemAxon
Bioavailability0ChemAxon
Rule of FiveNoChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
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
Spectra
Not Available

Taxonomy

Classification
Not classified

Targets

Kind
Protein
Organism
Desulfovibrio gigas
Pharmacological action
Unknown
General Function
Metal ion binding
Specific Function
Not Available
Gene Name
mop
Uniprot ID
Q46509
Uniprot Name
Aldehyde oxidoreductase
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]

Drug created on June 13, 2005 07:24 / Updated on November 02, 2018 05:12