Guanosine-5'-Diphosphate-Rhamnose
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Identification
- Generic Name
- Guanosine-5'-Diphosphate-Rhamnose
- DrugBank Accession Number
- DB02547
- Background
Not Available
- Type
- Small Molecule
- Groups
- Experimental
- Structure
- Weight
- Average: 589.3417
Monoisotopic: 589.082238179 - Chemical Formula
- C16H25N5O15P2
- Synonyms
- Not Available
Pharmacology
- Indication
Not Available
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- Pharmacodynamics
Not Available
- Mechanism of action
Target Actions Organism UGDP-mannose 4,6 dehydratase Not Available Humans - 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 purine nucleotide sugars. These are purine nucleotides bound to a saccharide derivative through the terminal phosphate group.
- Kingdom
- Organic compounds
- Super Class
- Nucleosides, nucleotides, and analogues
- Class
- Purine nucleotides
- Sub Class
- Purine nucleotide sugars
- Direct Parent
- Purine nucleotide sugars
- Alternative Parents
- Purine ribonucleoside diphosphates / Purine ribonucleoside monophosphates / Pentose phosphates / Glycosylamines / 6-oxopurines / Hypoxanthines / Monosaccharide phosphates / Organic pyrophosphates / Monoalkyl phosphates / Aminopyrimidines and derivatives show 14 more
- Substituents
- 6-oxopurine / Alcohol / Alkyl phosphate / Amine / Aminopyrimidine / Aromatic heteropolycyclic compound / Azacycle / Azole / Glycosyl compound / Heteroaromatic compound show 34 more
- Molecular Framework
- Aromatic heteropolycyclic compounds
- External Descriptors
- GDP-sugar (CHEBI:17661)
- Affected organisms
- Not Available
Chemical Identifiers
- UNII
- Not Available
- CAS number
- Not Available
- InChI Key
- LQEBEXMHBLQMDB-GDJBGNAASA-N
- InChI
- InChI=1S/C16H25N5O15P2/c1-4-7(22)9(24)11(26)15(33-4)35-38(30,31)36-37(28,29)32-2-5-8(23)10(25)14(34-5)21-3-18-6-12(21)19-16(17)20-13(6)27/h3-5,7-11,14-15,22-26H,2H2,1H3,(H,28,29)(H,30,31)(H3,17,19,20,27)/t4-,5-,7-,8-,9+,10-,11+,14-,15-/m1/s1
- IUPAC Name
- {[(2R,3S,4R,5R)-5-(2-amino-6-oxo-6,9-dihydro-3H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy}({[hydroxy({[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy})phosphoryl]oxy})phosphinic acid
- SMILES
- C[C@H]1O[C@H](OP(O)(=O)OP(O)(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)N2C=NC3=C2NC(N)=NC3=O)[C@@H](O)[C@@H](O)[C@@H]1O
References
- General References
- Not Available
- External Links
- Human Metabolome Database
- HMDB0001499
- KEGG Compound
- C03117
- PubChem Compound
- 439912
- PubChem Substance
- 46504876
- ChemSpider
- 388945
- ChEBI
- 17661
- ChEMBL
- CHEMBL1233001
- ZINC
- ZINC000008218184
- PDBe Ligand
- GDR
- PDB Entries
- 1n7g / 7kf3
Clinical Trials
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 6.96 mg/mL ALOGPS logP -1.5 ALOGPS logP -3.9 Chemaxon logS -1.9 ALOGPS pKa (Strongest Acidic) 1.65 Chemaxon pKa (Strongest Basic) 2.46 Chemaxon Physiological Charge -2 Chemaxon Hydrogen Acceptor Count 16 Chemaxon Hydrogen Donor Count 9 Chemaxon Polar Surface Area 307.2 Å2 Chemaxon Rotatable Bond Count 8 Chemaxon Refractivity 116.53 m3·mol-1 Chemaxon Polarizability 48.95 Å3 Chemaxon Number of Rings 4 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 - 0.7577 Blood Brain Barrier + 0.5801 Caco-2 permeable - 0.7522 P-glycoprotein substrate Non-substrate 0.5057 P-glycoprotein inhibitor I Non-inhibitor 0.8905 P-glycoprotein inhibitor II Non-inhibitor 0.9874 Renal organic cation transporter Non-inhibitor 0.9482 CYP450 2C9 substrate Non-substrate 0.7607 CYP450 2D6 substrate Non-substrate 0.8395 CYP450 3A4 substrate Non-substrate 0.5052 CYP450 1A2 substrate Non-inhibitor 0.8041 CYP450 2C9 inhibitor Non-inhibitor 0.9007 CYP450 2D6 inhibitor Non-inhibitor 0.8608 CYP450 2C19 inhibitor Non-inhibitor 0.9024 CYP450 3A4 inhibitor Non-inhibitor 0.865 CYP450 inhibitory promiscuity Low CYP Inhibitory Promiscuity 0.9336 Ames test Non AMES toxic 0.874 Carcinogenicity Non-carcinogens 0.9059 Biodegradation Not ready biodegradable 0.9822 Rat acute toxicity 2.8046 LD50, mol/kg Not applicable hERG inhibition (predictor I) Weak inhibitor 0.9811 hERG inhibition (predictor II) Non-inhibitor 0.7144
Spectra
- Mass Spec (NIST)
- Not Available
- Spectra
- Chromatographic Properties
Collision Cross Sections (CCS)
Adduct CCS Value (Å2) Source type Source [M-H]- 235.4019899 predictedDarkChem Lite v0.1.0 [M-H]- 199.95972 predictedDeepCCS 1.0 (2019) [M+H]+ 234.9293899 predictedDarkChem Lite v0.1.0 [M+H]+ 202.35582 predictedDeepCCS 1.0 (2019) [M+Na]+ 234.2116899 predictedDarkChem Lite v0.1.0 [M+Na]+ 208.26845 predictedDeepCCS 1.0 (2019)
Targets
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1. DetailsGDP-mannose 4,6 dehydratase
- Kind
- Protein
- Organism
- Humans
- Pharmacological action
- Unknown
- General Function
- Nadp+ binding
- Specific Function
- Catalyzes the conversion of GDP-D-mannose to GDP-4-dehydro-6-deoxy-D-mannose.
- Gene Name
- GMDS
- Uniprot ID
- O60547
- Uniprot Name
- GDP-mannose 4,6 dehydratase
- Molecular Weight
- 41949.445 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]
Drug created at June 13, 2005 13:24 / Updated at August 01, 2020 13:43