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
Structure for Molybdenum cofactor (DB02137)
- Weight
- Average: 519.26
Monoisotopic: 520.877344 - Chemical Formula
- C10H10MoN5O8PS2
- Synonyms
- MoCO
Pharmacology
- Indication
Not Available
Reduce drug development failure ratesBuild, train, & validate machine-learning modelswith evidence-based and structured datasets.Build, train, & validate predictive machine-learning models with structured datasets.- Contraindications & Blackbox Warnings
Prevent Adverse Drug Events TodayTap into our Clinical API for life-saving information on contraindications & blackbox warnings, population restrictions, harmful risks, & more.Avoid life-threatening adverse drug events with our Clinical API- Pharmacodynamics
Not Available
- Mechanism of action
Target Actions Organism UAldehyde oxidoreductase Not Available Desulfovibrio 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
Improve decision support & research outcomesWith structured adverse effects data, including: blackbox warnings, adverse reactions, warning & precautions, & incidence rates. View sample adverse effects data in our new Data Library!Improve decision support & research outcomes with our structured adverse effects data.- 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
- EPP8L4V5E3
- 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
- External Links
Clinical Trials
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
Property Value Source Water Solubility 15.3 mg/mL ALOGPS logP -0.61 ALOGPS logP -2.1 Chemaxon logS -1.6 ALOGPS pKa (Strongest Acidic) 1.26 Chemaxon pKa (Strongest Basic) 0.3 Chemaxon Physiological Charge -3 Chemaxon Hydrogen Acceptor Count 9 Chemaxon Hydrogen Donor Count 4 Chemaxon Polar Surface Area 173.19 Å2 Chemaxon Rotatable Bond Count 3 Chemaxon Refractivity 98.21 m3·mol-1 Chemaxon Polarizability 33.8 Å3 Chemaxon Number of Rings 3 Chemaxon Bioavailability 1 Chemaxon Rule of Five No Chemaxon Ghose Filter No Chemaxon Veber's Rule No Chemaxon MDDR-like Rule No Chemaxon - 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 inhibitor Non-inhibitor 0.676 CYP450 2D6 inhibitor Non-inhibitor 0.8556 CYP450 2C19 inhibitor Non-inhibitor 0.6579 CYP450 3A4 inhibitor 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
Spectra
- Mass Spec (NIST)
- Not Available
- Spectra
- Not Available
- Chromatographic Properties
Collision Cross Sections (CCS)
Not Available
Targets
Build, predict & validate machine-learning models
Use our structured and evidence-based datasets to unlock newinsights and accelerate drug research.
Use our structured and evidence-based datasets to unlock new insights and accelerate drug research.
- 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
Drug created at June 13, 2005 13:24 / Updated at June 12, 2020 16:52