NAV

Sucrosofate

Identification

Generic Name
Sucrosofate
DrugBank Accession Number
DB01901
Background

Not Available

Type
Small Molecule
Groups
Experimental
Structure
Similar Structures
Weight
Average: 982.802
Monoisotopic: 981.770727994
Chemical Formula
C12H22O35S8
Synonyms
  • Sucrose octasulfate
  • Sucrosofate
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Pharmacology

Indication

Not Available

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Contraindications & Blackbox Warnings
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Pharmacodynamics

Not Available

Mechanism of action
TargetActionsOrganism
UFibroblast growth factor receptor 2
ligand
Humans
UFibroblast growth factor 1Not 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

Adverse Effects
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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

Products

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Product Ingredients
IngredientUNIICASInChI Key
Sucrosofate potassiumE6JGE99TEM76578-81-9ZLYYTLMQNBUBHA-NGOJJLSFSA-F

Categories

Drug Categories
Chemical TaxonomyProvided by Classyfire
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
Acetal / Aliphatic heteromonocyclic compound / Alkyl sulfate / C-glycosyl compound / Disaccharide sulfate / Glycosyl compound / Hydrocarbon derivative / Ketal / O-glycosyl compound / Organic oxide
Molecular Framework
Aliphatic heteromonocyclic compounds
External Descriptors
oligosaccharide sulfate (CHEBI:45560)
Affected organisms
Not Available

Chemical Identifiers

UNII
P7V86EYZ5L
CAS number
57680-56-5
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
[(2R,3R,4S,5S)-4-(sulfooxy)-2,5-bis[(sulfooxy)methyl]-5-{[(2R,3R,4S,5R,6R)-3,4,5-tris(sulfooxy)-6-[(sulfooxy)methyl]oxan-2-yl]oxy}oxolan-3-yl]oxidanesulfonic acid
SMILES
OS(=O)(=O)OC[C@H]1O[C@@](COS(O)(=O)=O)(O[C@H]2O[C@H](COS(O)(=O)=O)[C@@H](OS(O)(=O)=O)[C@H](OS(O)(=O)=O)[C@H]2OS(O)(=O)=O)[C@@H](OS(O)(=O)=O)[C@@H]1OS(O)(=O)=O

References

General References
Not Available
PubChem Compound
444237
PubChem Substance
46504489
ChemSpider
392225
ChEMBL
CHEMBL1235872
ZINC
ZINC000169654783
PDB Entries
1afc / 2p39 / 2uus / 2uwn / 2v5e / 2v8e / 2yd8 / 2ygq / 3cu1 / 3j4p …
show 8 more

Clinical Trials

Clinical Trials
PhaseStatusPurposeConditionsCount
1Active Not RecruitingTreatmentMalignant Solid Neoplasms1

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
Polarizability72.47 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/MSsplash10-001i-0000000009-28a1c3dc17a6cace6bfd
Predicted MS/MS Spectrum - 10V, Negative (Annotated)Predicted LC-MS/MSsplash10-001i-2000000009-6609fe883fd0fad55867
Predicted MS/MS Spectrum - 20V, Positive (Annotated)Predicted LC-MS/MSsplash10-0udi-2000000097-6f8d5ee64181f198b190
Predicted MS/MS Spectrum - 20V, Negative (Annotated)Predicted LC-MS/MSsplash10-000t-9000400024-8934fc7bdabbda19595f
Predicted MS/MS Spectrum - 40V, Positive (Annotated)Predicted LC-MS/MSsplash10-0f89-2001410094-b77330470cac7e284569
Predicted MS/MS Spectrum - 40V, Negative (Annotated)Predicted LC-MS/MSsplash10-001j-9000100001-92866f82ac9af7b2c0f7
Chromatographic Properties
Collision Cross Sections (CCS)
AdductCCS Value (Å2)Source typeSource
[M-H]-271.82327
predicted
DeepCCS 1.0 (2019)
[M+H]+273.54697
predicted
DeepCCS 1.0 (2019)
[M+Na]+279.87595
predicted
DeepCCS 1.0 (2019)

Targets

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Details1. Fibroblast growth factor receptor 2
Kind
Protein
Organism
Humans
Pharmacological action
Unknown
Actions
Ligand
Curator comments
Bind to and stabilizes to protein.
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. [Article]
Details2. Fibroblast growth factor 1
Kind
Protein
Organism
Humans
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. [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]
  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. [Article]

Drug created at June 13, 2005 13:24 / Updated at February 21, 2021 18:51