Identification

Name
Sucrosofate
Accession Number
DB01901  (EXPT02871)
Type
Small Molecule
Groups
Experimental
Description
Not Available
Structure
Thumb
Synonyms
  • Sucrose octasulfate
Categories
UNII
P7V86EYZ5L
CAS number
57680-56-5
Weight
Average: 982.802
Monoisotopic: 981.770727994
Chemical Formula
C12H22O35S8
InChI Key
WEPNHBQBLCNOBB-UGDNZRGBSA-N
InChI
InChI=1S/C12H22O35S8/c13-48(14,15)37-1-4-6(43-51(22,23)24)8(45-53(28,29)30)9(46-54(31,32)33)11(40-4)42-12(3-39-50(19,20)21)10(47-55(34,35)36)7(44-52(25,26)27)5(41-12)2-38-49(16,17)18/h4-11H,1-3H2,(H,13,14,15)(H,16,17,18)(H,19,20,21)(H,22,23,24)(H,25,26,27)(H,28,29,30)(H,31,32,33)(H,34,35,36)/t4-,5-,6-,7-,8+,9-,10+,11-,12+/m1/s1
IUPAC Name
[(2S,3S,4R,5R)-4-(sulfooxy)-2,5-bis[(sulfooxy)methyl]-2-{[(2R,3R,4S,5R,6R)-3,4,5-tris(sulfooxy)-6-[(sulfooxy)methyl]oxan-2-yl]oxy}oxolan-3-yl]oxidanesulfonic acid
SMILES
[H][[email protected]]1(COS(O)(=O)=O)O[[email protected]@](COS(O)(=O)=O)(O[[email protected]@]2([H])O[[email protected]]([H])(COS(O)(=O)=O)[[email protected]@]([H])(OS(O)(=O)=O)[[email protected]]([H])(OS(O)(=O)=O)[[email protected]@]2([H])OS(O)(=O)=O)[[email protected]@]([H])(OS(O)(=O)=O)[[email protected]]1([H])OS(O)(=O)=O

Pharmacology

Indication
Not Available
Structured Indications
Not Available
Pharmacodynamics
Not Available
Mechanism of action
TargetActionsOrganism
UFibroblast growth factor 1Not AvailableHuman
UFibroblast growth factor receptor 2
ligand
Human
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
444237
PubChem Substance
46504489
ChemSpider
392225
ChEMBL
CHEMBL1235872
HET
SCR
PDB Entries
1afc / 2p39 / 2uus / 2uwn / 2v5e / 2v8e / 2yd8 / 2ygq / 3cu1 / 3j4p
show 8 more

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 Solubility1.45 mg/mLALOGPS
logP-1.8ALOGPS
logP-4.1ChemAxon
logS-2.8ALOGPS
pKa (Strongest Acidic)-3.4ChemAxon
Physiological Charge-8ChemAxon
Hydrogen Acceptor Count27ChemAxon
Hydrogen Donor Count8ChemAxon
Polar Surface Area536.49 Å2ChemAxon
Rotatable Bond Count21ChemAxon
Refractivity148.71 m3·mol-1ChemAxon
Polarizability72.73 Å3ChemAxon
Number of Rings2ChemAxon
Bioavailability0ChemAxon
Rule of FiveNoChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Predicted ADMET features
PropertyValueProbability
Human Intestinal Absorption-0.5139
Blood Brain Barrier+0.8873
Caco-2 permeable-0.6549
P-glycoprotein substrateNon-substrate0.8349
P-glycoprotein inhibitor IInhibitor0.5
P-glycoprotein inhibitor IINon-inhibitor0.9841
Renal organic cation transporterNon-inhibitor0.8448
CYP450 2C9 substrateNon-substrate0.9184
CYP450 2D6 substrateNon-substrate0.8277
CYP450 3A4 substrateNon-substrate0.6188
CYP450 1A2 substrateNon-inhibitor0.7964
CYP450 2C9 inhibitorNon-inhibitor0.8416
CYP450 2D6 inhibitorNon-inhibitor0.8972
CYP450 2C19 inhibitorNon-inhibitor0.7996
CYP450 3A4 inhibitorNon-inhibitor0.9785
CYP450 inhibitory promiscuityLow CYP Inhibitory Promiscuity0.948
Ames testNon AMES toxic0.6007
CarcinogenicityNon-carcinogens0.5905
BiodegradationNot ready biodegradable0.8581
Rat acute toxicity2.4709 LD50, mol/kg Not applicable
hERG inhibition (predictor I)Weak inhibitor0.6907
hERG inhibition (predictor II)Non-inhibitor0.8579
ADMET data is predicted using admetSAR, a free tool for evaluating chemical ADMET properties. (23092397)

Spectra

Mass Spec (NIST)
Not Available
Spectra
SpectrumSpectrum TypeSplash Key
Predicted MS/MS Spectrum - 10V, Positive (Annotated)Predicted LC-MS/MSNot Available
Predicted MS/MS Spectrum - 20V, Positive (Annotated)Predicted LC-MS/MSNot Available
Predicted MS/MS Spectrum - 40V, Positive (Annotated)Predicted LC-MS/MSNot Available
Predicted MS/MS Spectrum - 10V, Negative (Annotated)Predicted LC-MS/MSNot Available
Predicted MS/MS Spectrum - 20V, Negative (Annotated)Predicted LC-MS/MSNot Available
Predicted MS/MS Spectrum - 40V, Negative (Annotated)Predicted LC-MS/MSNot Available

Taxonomy

Description
This compound belongs to the class of organic compounds known as disaccharide sulfates. These are disaccharides carrying one or more sulfate group on a sugar unit.
Kingdom
Organic compounds
Super Class
Organic oxygen compounds
Class
Organooxygen compounds
Sub Class
Carbohydrates and carbohydrate conjugates
Direct Parent
Disaccharide sulfates
Alternative Parents
O-glycosyl compounds / C-glycosyl compounds / Ketals / Sulfuric acid monoesters / Oxanes / Alkyl sulfates / Tetrahydrofurans / Oxacyclic compounds / Organic oxides / Hydrocarbon derivatives
Substituents
Disaccharide sulfate / C-glycosyl compound / Glycosyl compound / O-glycosyl compound / Ketal / Oxane / Sulfuric acid ester / Alkyl sulfate / Sulfuric acid monoester / Sulfate-ester
Molecular Framework
Aliphatic heteromonocyclic compounds
External Descriptors
oligosaccharide sulfate (CHEBI:45560)

Targets

Kind
Protein
Organism
Human
Pharmacological action
Unknown
General Function
S100 protein binding
Specific Function
Plays an important role in the regulation of cell survival, cell division, angiogenesis, cell differentiation and cell migration. Functions as potent mitogen in vitro.
Gene Name
FGF1
Uniprot ID
P05230
Uniprot Name
Fibroblast growth factor 1
Molecular Weight
17459.58 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]
Kind
Protein
Organism
Human
Pharmacological action
Unknown
Actions
Ligand
General Function
Protein tyrosine kinase activity
Specific Function
Tyrosine-protein kinase that acts as cell-surface receptor for fibroblast growth factors and plays an essential role in the regulation of cell proliferation, differentiation, migration and apoptosi...
Gene Name
FGFR2
Uniprot ID
P21802
Uniprot Name
Fibroblast growth factor receptor 2
Molecular Weight
92024.29 Da
References
  1. Hung KW, Kumar TK, Chi YH, Chiu IM, Yu C: Molecular cloning, overexpression, and characterization of the ligand-binding D2 domain of fibroblast growth factor receptor. Biochem Biophys Res Commun. 2004 Apr 23;317(1):253-8. [PubMed:15047176]

Drug created on June 13, 2005 07:24 / Updated on December 01, 2017 14:50