(Molybdopterin-S,S)-Dioxo-Thio-Molybdenum(V)

Identification

Name
(Molybdopterin-S,S)-Dioxo-Thio-Molybdenum(V)
Accession Number
DB03983  (EXPT02249)
Type
Small Molecule
Groups
Experimental
Description
Not Available
Structure
Thumb
Synonyms
Not Available
Categories
Not Available
UNII
Not Available
CAS number
Not Available
Weight
Average: 554.35
Monoisotopic: 555.871793845
Chemical Formula
C10H13MoN5O8PS3
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[8.7.0.0³,⁸.0¹¹,¹⁵]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

Pharmacology

Indication
Not Available
Pharmacodynamics
Not Available
Mechanism of action
TargetActionsOrganism
USulfite oxidase, mitochondrialNot AvailableHumans
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

General References
Not Available
External Links
PubChem Compound
46936855
PubChem Substance
46507235
ChemSpider
58829629
HET
MTQ

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 Solubility3.93 mg/mLALOGPS
logP-0.41ALOGPS
logP-1.8ChemAxon
logS-2.2ALOGPS
pKa (Strongest Acidic)1.2ChemAxon
pKa (Strongest Basic)3.84ChemAxon
Physiological Charge-2ChemAxon
Hydrogen Acceptor Count11ChemAxon
Hydrogen Donor Count7ChemAxon
Polar Surface Area201.67 Å2ChemAxon
Rotatable Bond Count3ChemAxon
Refractivity106.61 m3·mol-1ChemAxon
Polarizability42.64 Å3ChemAxon
Number of Rings4ChemAxon
Bioavailability0ChemAxon
Rule of FiveNoChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Predicted ADMET features
PropertyValueProbability
Human Intestinal Absorption-0.939
Blood Brain Barrier+0.6039
Caco-2 permeable-0.6405
P-glycoprotein substrateSubstrate0.552
P-glycoprotein inhibitor INon-inhibitor0.8175
P-glycoprotein inhibitor IINon-inhibitor0.9917
Renal organic cation transporterNon-inhibitor0.9065
CYP450 2C9 substrateNon-substrate0.7841
CYP450 2D6 substrateNon-substrate0.806
CYP450 3A4 substrateNon-substrate0.5397
CYP450 1A2 substrateNon-inhibitor0.6937
CYP450 2C9 inhibitorNon-inhibitor0.6967
CYP450 2D6 inhibitorNon-inhibitor0.856
CYP450 2C19 inhibitorNon-inhibitor0.6806
CYP450 3A4 inhibitorNon-inhibitor0.6607
CYP450 inhibitory promiscuityLow CYP Inhibitory Promiscuity0.6999
Ames testNon AMES toxic0.6252
CarcinogenicityNon-carcinogens0.8886
BiodegradationNot ready biodegradable0.9686
Rat acute toxicity2.5972 LD50, mol/kg Not applicable
hERG inhibition (predictor I)Weak inhibitor0.9889
hERG inhibition (predictor II)Non-inhibitor0.6888
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

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
Molybdopterin / Pyranopterin / Aminopyrimidine / Pyrimidone / Secondary aliphatic/aromatic amine / Monoalkyl phosphate / Organic phosphoric acid derivative / Phosphoric acid ester / Pyran / Pyrimidine
show 22 more
Molecular Framework
Aromatic heteropolycyclic compounds
External Descriptors
Not Available

Targets

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
  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]
  3. 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. [PubMed:10592235]

Drug created on June 13, 2005 07:24 / Updated on November 02, 2018 05:48