1-3 Sugar Ring of Pentamannosyl 6-Phosphate
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Identification
- Generic Name
- 1-3 Sugar Ring of Pentamannosyl 6-Phosphate
- DrugBank Accession Number
- DB02755
- Background
Not Available
- Type
- Small Molecule
- Groups
- Experimental
- Structure
- Weight
- Average: 584.417
Monoisotopic: 584.135365386 - Chemical Formula
- C18H33O19P
- Synonyms
- Not Available
Pharmacology
- Indication
Not Available
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- Pharmacodynamics
Not Available
- Mechanism of action
Target Actions Organism ACation-dependent mannose-6-phosphate receptor inhibitorHumans - 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 oligosaccharide phosphates. These are carbohydrates containing between 3 and 9 sugar units, one of which bear one or more phosphate groups.
- Kingdom
- Organic compounds
- Super Class
- Organic oxygen compounds
- Class
- Organooxygen compounds
- Sub Class
- Carbohydrates and carbohydrate conjugates
- Direct Parent
- Oligosaccharide phosphates
- Alternative Parents
- O-glycosyl compounds / Monoalkyl phosphates / Oxanes / Secondary alcohols / Hemiacetals / Polyols / Oxacyclic compounds / Acetals / Primary alcohols / Organic oxides show 1 more
- Substituents
- Acetal / Alcohol / Aliphatic heteromonocyclic compound / Alkyl phosphate / Glycosyl compound / Hemiacetal / Hydrocarbon derivative / Monoalkyl phosphate / O-glycosyl compound / Oligosaccharide phosphate show 9 more
- Molecular Framework
- Aliphatic heteromonocyclic compounds
- External Descriptors
- Not Available
- Affected organisms
- Not Available
Chemical Identifiers
- UNII
- Not Available
- CAS number
- Not Available
- InChI Key
- HDQMHAJOIVYOIP-NAVBLJQLSA-N
- InChI
- InChI=1S/C18H33O19P/c19-1-4-8(22)14(12(26)16(28)33-4)36-18-13(27)15(9(23)5(2-20)34-18)37-17-11(25)10(24)7(21)6(35-17)3-32-38(29,30)31/h4-28H,1-3H2,(H2,29,30,31)/t4-,5-,6-,7-,8-,9-,10+,11+,12+,13+,14+,15+,16+,17-,18-/m1/s1
- IUPAC Name
- {[(2R,3S,4S,5S,6R)-6-{[(2R,3R,4S,5S,6R)-3,5-dihydroxy-2-(hydroxymethyl)-6-{[(2S,3S,4S,5R,6R)-2,3,5-trihydroxy-6-(hydroxymethyl)oxan-4-yl]oxy}oxan-4-yl]oxy}-3,4,5-trihydroxyoxan-2-yl]methoxy}phosphonic acid
- SMILES
- [H][C@]1(O)O[C@]([H])(CO)[C@@]([H])(O)[C@]([H])(O[C@@]2([H])O[C@]([H])(CO)[C@@]([H])(O)[C@]([H])(O[C@@]3([H])O[C@]([H])(COP(O)(O)=O)[C@@]([H])(O)[C@]([H])(O)[C@]3([H])O)[C@]2([H])O)[C@]1([H])O
References
- General References
- Not Available
- External Links
- PubChem Compound
- 444727
- PubChem Substance
- 46504702
- ChemSpider
- 392572
- ZINC
- ZINC000024439790
- PDBe Ligand
- P3M
Clinical Trials
- Clinical Trials
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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 50.8 mg/mL ALOGPS logP -2.4 ALOGPS logP -6.6 Chemaxon logS -1.1 ALOGPS pKa (Strongest Acidic) 1.22 Chemaxon pKa (Strongest Basic) -3.7 Chemaxon Physiological Charge -2 Chemaxon Hydrogen Acceptor Count 18 Chemaxon Hydrogen Donor Count 12 Chemaxon Polar Surface Area 315.21 Å2 Chemaxon Rotatable Bond Count 9 Chemaxon Refractivity 111.62 m3·mol-1 Chemaxon Polarizability 50.38 Å3 Chemaxon Number of Rings 3 Chemaxon Bioavailability 0 Chemaxon Rule of Five No Chemaxon Ghose Filter No Chemaxon Veber's Rule No Chemaxon MDDR-like Rule Yes Chemaxon - Predicted ADMET Features
Property Value Probability Human Intestinal Absorption - 0.991 Blood Brain Barrier + 0.7811 Caco-2 permeable - 0.7327 P-glycoprotein substrate Non-substrate 0.5947 P-glycoprotein inhibitor I Non-inhibitor 0.6529 P-glycoprotein inhibitor II Non-inhibitor 0.9846 Renal organic cation transporter Non-inhibitor 0.8646 CYP450 2C9 substrate Non-substrate 0.7887 CYP450 2D6 substrate Non-substrate 0.8329 CYP450 3A4 substrate Non-substrate 0.5722 CYP450 1A2 substrate Non-inhibitor 0.9039 CYP450 2C9 inhibitor Non-inhibitor 0.8783 CYP450 2D6 inhibitor Non-inhibitor 0.9078 CYP450 2C19 inhibitor Non-inhibitor 0.86 CYP450 3A4 inhibitor Non-inhibitor 0.9627 CYP450 inhibitory promiscuity Low CYP Inhibitory Promiscuity 0.9456 Ames test Non AMES toxic 0.8192 Carcinogenicity Non-carcinogens 0.9121 Biodegradation Not ready biodegradable 0.8738 Rat acute toxicity 2.1596 LD50, mol/kg Not applicable hERG inhibition (predictor I) Weak inhibitor 0.8884 hERG inhibition (predictor II) Non-inhibitor 0.7827
Spectra
- Mass Spec (NIST)
- Not Available
- Spectra
- Chromatographic Properties
Collision Cross Sections (CCS)
Adduct CCS Value (Å2) Source type Source [M-H]- 193.69073 predictedDeepCCS 1.0 (2019) [M+H]+ 195.41444 predictedDeepCCS 1.0 (2019) [M+Na]+ 201.73592 predictedDeepCCS 1.0 (2019)
Targets
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- Kind
- Protein
- Organism
- Humans
- Pharmacological action
- Yes
- Actions
- Inhibitor
- General Function
- Transport of phosphorylated lysosomal enzymes from the Golgi complex and the cell surface to lysosomes. Lysosomal enzymes bearing phosphomannosyl residues bind specifically to mannose-6-phosphate receptors in the Golgi apparatus and the resulting receptor-ligand complex is transported to an acidic prelyosomal compartment where the low pH mediates the dissociation of the complex
- Specific Function
- protein domain specific binding
- Gene Name
- M6PR
- Uniprot ID
- P20645
- Uniprot Name
- Cation-dependent mannose-6-phosphate receptor
- Molecular Weight
- 30993.06 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]
- Zhou Y, Zhang Y, Zhao D, Yu X, Shen X, Zhou Y, Wang S, Qiu Y, Chen Y, Zhu F: TTD: Therapeutic Target Database describing target druggability information. Nucleic Acids Res. 2024 Jan 5;52(D1):D1465-D1477. doi: 10.1093/nar/gkad751. [Article]
Drug created at June 13, 2005 13:24 / Updated at August 26, 2024 19:22