{[2-Amino-4-oxo-6,7-di(sulfanyl-κS)-3,5,5a,8,9a,10-hexahydro-4H-pyrano[3,2-g]pteridin-8-yl]methyl dihydrogenato(2-) phosphate}(dioxo)sulfanylmolybdenum
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Identification
- Generic Name
- {[2-Amino-4-oxo-6,7-di(sulfanyl-κS)-3,5,5a,8,9a,10-hexahydro-4H-pyrano[3,2-g]pteridin-8-yl]methyl dihydrogenato(2-) phosphate}(dioxo)sulfanylmolybdenum
- DrugBank Accession Number
- DB03983
- Background
Not Available
- Type
- Small Molecule
- Groups
- Experimental
- Structure
- Weight
- Average: 554.35
Monoisotopic: 555.871793845 - Chemical Formula
- C10H13MoN5O8PS3
- Synonyms
- (Molybdopterin-S,S)-dioxo-thio-molybdenum(V)
Pharmacology
- Indication
Not Available
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- Pharmacodynamics
Not Available
- Mechanism of action
Target Actions Organism USulfite oxidase, mitochondrial Not Available Humans - 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
- Not Available
- Chemical TaxonomyProvided by Classyfire
- Description
- This compound belongs to the class of organic compounds known as molybdopterins. These are cofactors or analogs thereof, with a structure based on a furan ring fused to a pterin. In addition, the pyran ring features two thiolates, which serve as ligands in molybdo- and tungstoenzymes. In some cases, the alkyl phosphate group is replaced by an alkyl diphosphate nucleotide.
- Kingdom
- Organic compounds
- Super Class
- Organoheterocyclic compounds
- Class
- Pteridines and derivatives
- Sub Class
- Pterins and derivatives
- Direct Parent
- Molybdopterins
- Alternative Parents
- Pyranopterins and derivatives / Secondary alkylarylamines / Pyrimidones / Aminopyrimidines and derivatives / Monoalkyl phosphates / Pyrans / Imidolactams / Vinylogous amides / Heteroaromatic compounds / Lactams show 9 more
- Substituents
- Alkyl phosphate / Amine / Aminopyrimidine / Aromatic heteropolycyclic compound / Azacycle / Heteroaromatic compound / Hydrocarbon derivative / Imidolactam / Lactam / Metalloheterocycle show 22 more
- Molecular Framework
- Aromatic heteropolycyclic compounds
- External Descriptors
- Not Available
- Affected organisms
- Not Available
Chemical Identifiers
- UNII
- Not Available
- CAS number
- Not Available
- InChI Key
- SQVSRPVEMXBYTQ-ZLGQENBPSA-K
- InChI
- InChI=1S/C10H14N5O6PS2.Mo.2O.H2S/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);;;;1H2/q;+3;;;/p-3/t2-,3-,9+;;;;/m0..../s1
- IUPAC Name
- {[(1R,10R,16S)-5-amino-7,13,13-trioxo-13-sulfanyl-17-oxa-12,14-dithia-2,4,6,9-tetraaza-13-molybdatetracyclo[8.7.0.0^{3,8}.0^{11,15}]heptadeca-3(8),4,11(15)-trien-16-yl]methoxy}phosphonic acid
- SMILES
- NC1=NC2=C(N[C@@H]3[C@H](N2)O[C@@H](COP(O)(O)=O)C2=C3S[Mo](S)(=O)(=O)S2)C(=O)N1
References
- 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 3.93 mg/mL ALOGPS logP -0.41 ALOGPS logP -1.6 Chemaxon logS -2.2 ALOGPS pKa (Strongest Acidic) 1.23 Chemaxon pKa (Strongest Basic) 0.041 Chemaxon Physiological Charge -2 Chemaxon Hydrogen Acceptor Count 11 Chemaxon Hydrogen Donor Count 7 Chemaxon Polar Surface Area 201.67 Å2 Chemaxon Rotatable Bond Count 3 Chemaxon Refractivity 106.61 m3·mol-1 Chemaxon Polarizability 42.63 Å3 Chemaxon Number of Rings 4 Chemaxon Bioavailability 0 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 - 0.939 Blood Brain Barrier + 0.6039 Caco-2 permeable - 0.6405 P-glycoprotein substrate Substrate 0.552 P-glycoprotein inhibitor I Non-inhibitor 0.8175 P-glycoprotein inhibitor II Non-inhibitor 0.9917 Renal organic cation transporter Non-inhibitor 0.9065 CYP450 2C9 substrate Non-substrate 0.7841 CYP450 2D6 substrate Non-substrate 0.806 CYP450 3A4 substrate Non-substrate 0.5397 CYP450 1A2 substrate Non-inhibitor 0.6937 CYP450 2C9 inhibitor Non-inhibitor 0.6967 CYP450 2D6 inhibitor Non-inhibitor 0.856 CYP450 2C19 inhibitor Non-inhibitor 0.6806 CYP450 3A4 inhibitor Non-inhibitor 0.6607 CYP450 inhibitory promiscuity Low CYP Inhibitory Promiscuity 0.6999 Ames test Non AMES toxic 0.6252 Carcinogenicity Non-carcinogens 0.8886 Biodegradation Not ready biodegradable 0.9686 Rat acute toxicity 2.5972 LD50, mol/kg Not applicable hERG inhibition (predictor I) Weak inhibitor 0.9889 hERG inhibition (predictor II) Non-inhibitor 0.6888
Spectra
- Mass Spec (NIST)
- Not Available
- Spectra
- Not Available
- Chromatographic Properties
Collision Cross Sections (CCS)
Not Available
Targets
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1. DetailsSulfite oxidase, mitochondrial
- Kind
- Protein
- Organism
- Humans
- Pharmacological action
- Unknown
- General Function
- Sulfite oxidase activity
- Specific Function
- Not Available
- Gene Name
- SUOX
- Uniprot ID
- P51687
- Uniprot Name
- Sulfite oxidase, mitochondrial
- Molecular Weight
- 60282.59 Da
References
- Overington JP, Al-Lazikani B, Hopkins AL: How many drug targets are there? Nat Rev Drug Discov. 2006 Dec;5(12):993-6. [Article]
- 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]
- Berman HM, Westbrook J, Feng Z, Gilliland G, Bhat TN, Weissig H, Shindyalov IN, Bourne PE: The Protein Data Bank. Nucleic Acids Res. 2000 Jan 1;28(1):235-42. [Article]
Drug created at June 13, 2005 13:24 / Updated at June 12, 2020 16:52