Identification

Generic Name
Molybdenum cofactor
DrugBank Accession Number
DB02137
Background

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.

Type
Small Molecule
Groups
Experimental
Structure
Thumb
Weight
Average: 519.26
Monoisotopic: 520.877344
Chemical Formula
C10H10MoN5O8PS2
Synonyms
  • MoCO

Pharmacology

Indication

Not Available

Pharmacology
Reduce drug development failure rates
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Contraindications & Blackbox Warnings
Contraindications
Avoid life-threatening adverse drug events
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Avoid life-threatening adverse drug events & improve clinical decision support.
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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

Adverse Effects
Adverseeffects
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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
Classification
Not classified
Affected organisms
Not Available

Chemical Identifiers

UNII
ATN6EG42UQ
CAS number
872689-63-9
InChI Key
HDAJUGGARUFROU-JSUDGWJLSA-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;;/p-4/t2-,3+,9-;;;/m1.../s1
IUPAC Name
[(5aR,8R,9aR)-2-amino-4-oxo-8-[(phosphonatooxy)methyl]-6-sulfanidyl-3H,4H,5H,5aH,8H,9aH,10H-pyrano[3,2-g]pteridin-7-yl]sulfanide; dioxomolybdenumbis(ylium)
SMILES
O=[Mo++]=O.NC1=NC2=C(N[C@@H]3[C@H](N2)O[C@H](COP([O-])([O-])=O)C([S-])=C3[S-])C(=O)N1

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
KEGG Compound
C18237
PubChem Compound
131704190
PubChem Substance
46505896
ChemSpider
28533519
ChEBI
71302
PDBe Ligand
PCD
Wikipedia
Molybdenum_cofactor

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 Solubility15.3 mg/mLALOGPS
logP-0.61ALOGPS
logP-2.1ChemAxon
logS-1.6ALOGPS
pKa (Strongest Acidic)1.26ChemAxon
pKa (Strongest Basic)0.3ChemAxon
Physiological Charge-3ChemAxon
Hydrogen Acceptor Count9ChemAxon
Hydrogen Donor Count4ChemAxon
Polar Surface Area173.19 Å2ChemAxon
Rotatable Bond Count3ChemAxon
Refractivity98.21 m3·mol-1ChemAxon
Polarizability33.8 Å3ChemAxon
Number of Rings3ChemAxon
Bioavailability1ChemAxon
Rule of FiveNoChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
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

Targets

Drugtargets2
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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. [Article]
  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. [Article]

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