NAV

1,6-Fructose Diphosphate (Linear Form)

Identification

Summary

1,6-Fructose Diphosphate (Linear Form) is a drug used to treat hypophosphataemia.

Generic Name
1,6-Fructose Diphosphate (Linear Form)
DrugBank Accession Number
DB02512
Background

Not Available

Type
Small Molecule
Groups
Experimental
Structure
3D
Similar Structures
Weight
Average: 340.1157
Monoisotopic: 339.996048936
Chemical Formula
C6H14O12P2
Synonyms
Not Available
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Pharmacology

Indication

Not Available

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Associated Conditions
Indication TypeIndicationCombined Product DetailsApproval LevelAge GroupPatient CharacteristicsDose Form
Treatment ofHypophosphatemia•••••••••••••••••••••
Contraindications & Blackbox Warnings
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Pharmacodynamics

Not Available

Mechanism of action
TargetActionsOrganism
UFructose-bisphosphate aldolase BNot AvailableHumans
UFructose-bisphosphate aldolase ANot 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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Categories

Drug Categories
Not Available
Chemical TaxonomyProvided by Classyfire
Description
This compound belongs to the class of organic compounds known as hexose phosphates. These are carbohydrate derivatives containing a hexose substituted by one or more phosphate groups.
Kingdom
Organic compounds
Super Class
Organic oxygen compounds
Class
Organooxygen compounds
Sub Class
Carbohydrates and carbohydrate conjugates
Direct Parent
Hexose phosphates
Alternative Parents
Monosaccharide phosphates / Glycerone phosphates / Monoalkyl phosphates / Beta-hydroxy ketones / Acyloins / Alpha-hydroxy ketones / Secondary alcohols / Polyols / Organic oxides / Hydrocarbon derivatives
Substituents
Acyloin / Alcohol / Aliphatic acyclic compound / Alkyl phosphate / Alpha-hydroxy ketone / Beta-hydroxy ketone / Carbonyl group / Glycerone phosphate / Hexose phosphate / Hydrocarbon derivative
Molecular Framework
Aliphatic acyclic compounds
External Descriptors
D-tagatose 1,6-bisphosphate (CHEBI:49093)
Affected organisms
Not Available

Chemical Identifiers

UNII
Not Available
CAS number
Not Available
InChI Key
XPYBSIWDXQFNMH-PQLUHFTBSA-N
InChI
InChI=1S/C6H14O12P2/c7-3(1-17-19(11,12)13)5(9)6(10)4(8)2-18-20(14,15)16/h3,5-7,9-10H,1-2H2,(H2,11,12,13)(H2,14,15,16)/t3-,5+,6-/m1/s1
IUPAC Name
{[(3S,4S,5R)-3,4,5-trihydroxy-2-oxo-6-(phosphonooxy)hexyl]oxy}phosphonic acid
SMILES
O[C@H](COP(O)(O)=O)[C@H](O)[C@H](O)C(=O)COP(O)(O)=O

References

General References
Not Available
PubChem Compound
189150
PubChem Substance
46507105
ChemSpider
164348
ChEBI
49093
ChEMBL
CHEMBL1235115
ZINC
ZINC000004523255
PDBe Ligand
P6T
PDB Entries
5f4w / 5ud4

Clinical Trials

Clinical Trials
PhaseStatusPurposeConditionsCount

Pharmacoeconomics

Manufacturers
Not Available
Packagers
Not Available
Dosage Forms
FormRouteStrength
InjectionIntravenous0.25 g
Injection, powder, for solutionIntravenous0.375 G
Injection, powder, for solutionIntravenous3.75 G
Injection, powder, for solutionIntravenous7.5 G
Injection, powder, for solutionIntravenous0.5 G/10ML
Injection, powder, for solutionIntravenous5 G/50ML
Injection, powder, for solutionIntravenous5 G
Prices
Not Available
Patents
Not Available

Properties

State
Solid
Experimental Properties
Not Available
Predicted Properties
PropertyValueSource
Water Solubility13.6 mg/mLALOGPS
logP-1.6ALOGPS
logP-3.5Chemaxon
logS-1.4ALOGPS
pKa (Strongest Acidic)1.01Chemaxon
pKa (Strongest Basic)-3.5Chemaxon
Physiological Charge-4Chemaxon
Hydrogen Acceptor Count10Chemaxon
Hydrogen Donor Count7Chemaxon
Polar Surface Area211.28 Å2Chemaxon
Rotatable Bond Count9Chemaxon
Refractivity59.31 m3·mol-1Chemaxon
Polarizability25.23 Å3Chemaxon
Number of Rings0Chemaxon
Bioavailability0Chemaxon
Rule of FiveNoChemaxon
Ghose FilterNoChemaxon
Veber's RuleNoChemaxon
MDDR-like RuleNoChemaxon
Predicted ADMET Features
PropertyValueProbability
Human Intestinal Absorption-0.9591
Blood Brain Barrier+0.8106
Caco-2 permeable-0.7659
P-glycoprotein substrateNon-substrate0.6232
P-glycoprotein inhibitor INon-inhibitor0.8692
P-glycoprotein inhibitor IINon-inhibitor0.9469
Renal organic cation transporterNon-inhibitor0.9432
CYP450 2C9 substrateNon-substrate0.8367
CYP450 2D6 substrateNon-substrate0.8426
CYP450 3A4 substrateNon-substrate0.6432
CYP450 1A2 substrateNon-inhibitor0.9066
CYP450 2C9 inhibitorNon-inhibitor0.9026
CYP450 2D6 inhibitorNon-inhibitor0.9104
CYP450 2C19 inhibitorNon-inhibitor0.8745
CYP450 3A4 inhibitorNon-inhibitor0.9437
CYP450 inhibitory promiscuityLow CYP Inhibitory Promiscuity0.9786
Ames testNon AMES toxic0.8305
CarcinogenicityNon-carcinogens0.712
BiodegradationReady biodegradable0.5086
Rat acute toxicity2.1060 LD50, mol/kg Not applicable
hERG inhibition (predictor I)Weak inhibitor0.9578
hERG inhibition (predictor II)Non-inhibitor0.8762
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 GC-MS Spectrum - GC-MSPredicted GC-MSsplash10-0002-8922000000-e52833b8a5a291a52187
Predicted MS/MS Spectrum - 10V, Positive (Annotated)Predicted LC-MS/MSsplash10-0006-0059000000-62a4353195165b764e69
Predicted MS/MS Spectrum - 10V, Negative (Annotated)Predicted LC-MS/MSsplash10-000i-1009000000-7a0f14fde92f32d36a48
Predicted MS/MS Spectrum - 20V, Positive (Annotated)Predicted LC-MS/MSsplash10-0006-3920000000-c0807f20c10623c9ed34
Predicted MS/MS Spectrum - 20V, Negative (Annotated)Predicted LC-MS/MSsplash10-004j-9000000000-b9f905f6440dcad54c99
Predicted MS/MS Spectrum - 40V, Negative (Annotated)Predicted LC-MS/MSsplash10-004i-9000000000-bcba9085f798d390d292
Predicted MS/MS Spectrum - 40V, Positive (Annotated)Predicted LC-MS/MSsplash10-0005-8910000000-b49dc630fe325a0daa3f
Predicted 1H NMR Spectrum1D NMRNot Applicable
Predicted 13C NMR Spectrum1D NMRNot Applicable
Chromatographic Properties
Collision Cross Sections (CCS)
AdductCCS Value (Å2)Source typeSource
[M-H]-169.0298665
predicted
DarkChem Lite v0.1.0
[M-H]-157.10948
predicted
DeepCCS 1.0 (2019)
[M+H]+168.3372665
predicted
DarkChem Lite v0.1.0
[M+H]+159.50557
predicted
DeepCCS 1.0 (2019)
[M+Na]+167.9028665
predicted
DarkChem Lite v0.1.0
[M+Na]+165.47667
predicted
DeepCCS 1.0 (2019)

Targets

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Details1. Fructose-bisphosphate aldolase B
Kind
Protein
Organism
Humans
Pharmacological action
Unknown
General Function
Phosphatidylcholine binding
Specific Function
Not Available
Gene Name
ALDOB
Uniprot ID
P05062
Uniprot Name
Fructose-bisphosphate aldolase B
Molecular Weight
39472.715 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]
Details2. Fructose-bisphosphate aldolase A
Kind
Protein
Organism
Humans
Pharmacological action
Unknown
General Function
Tubulin binding
Specific Function
Plays a key role in glycolysis and gluconeogenesis. In addition, may also function as scaffolding protein (By similarity).
Gene Name
ALDOA
Uniprot ID
P04075
Uniprot Name
Fructose-bisphosphate aldolase A
Molecular Weight
39419.675 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 May 22, 2021 06:01