Guanosine-3'-monophosphate-5'-diphosphate
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Identification
- Generic Name
- Guanosine-3'-monophosphate-5'-diphosphate
- DrugBank Accession Number
- DB04121
- Background
Not Available
- Type
- Small Molecule
- Groups
- Experimental
- Structure
- Weight
- Average: 523.1804
Monoisotopic: 522.990659781 - Chemical Formula
- C10H16N5O14P3
- Synonyms
- Guanosine 3'-(dihydrogen phosphate) 5'-(trihydrogen diphosphate)
Pharmacology
- Indication
Not Available
Reduce drug development failure ratesBuild, train, & validate machine-learning modelswith evidence-based and structured datasets.Build, train, & validate predictive machine-learning models with structured datasets.- Contraindications & Blackbox Warnings
- Avoid life-threatening adverse drug eventsImprove clinical decision support with information on contraindications & blackbox warnings, population restrictions, harmful risks, & more.Avoid life-threatening adverse drug events & improve clinical decision support.
- Pharmacodynamics
Not Available
- Mechanism of action
Target Actions Organism UADP-ribosylation factor 1 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.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 ribonucleoside diphosphates. These are purine ribobucleotides with diphosphate group linked to the ribose moiety.
- Kingdom
- Organic compounds
- Super Class
- Nucleosides, nucleotides, and analogues
- Class
- Purine nucleotides
- Sub Class
- Purine ribonucleotides
- Direct Parent
- Purine ribonucleoside diphosphates
- Alternative Parents
- Purine ribonucleoside 3',5'-bisphosphates / Pentose phosphates / Ribonucleoside 3'-phosphates / Glycosylamines / 6-oxopurines / Hypoxanthines / Monosaccharide phosphates / Organic pyrophosphates / Monoalkyl phosphates / Aminopyrimidines and derivatives show 12 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
- Not Available
- Affected organisms
- Not Available
Chemical Identifiers
- UNII
- Not Available
- CAS number
- Not Available
- InChI Key
- HEYSFDAMRDTCJM-UUOKFMHZSA-N
- InChI
- InChI=1S/C10H16N5O14P3/c11-10-13-7-4(8(17)14-10)12-2-15(7)9-5(16)6(28-30(18,19)20)3(27-9)1-26-32(24,25)29-31(21,22)23/h2-3,5-6,9,16H,1H2,(H,24,25)(H2,18,19,20)(H2,21,22,23)(H3,11,13,14,17)/t3-,5-,6-,9-/m1/s1
- IUPAC Name
- {[hydroxy({[(2R,3S,4R,5R)-4-hydroxy-5-(6-hydroxy-2-imino-3,9-dihydro-2H-purin-9-yl)-3-(phosphonooxy)oxolan-2-yl]methoxy})phosphoryl]oxy}phosphonic acid
- SMILES
- NC1=NC(=O)C2=C(N1)N(C=N2)[C@@H]1O[C@H](COP(O)(=O)OP(O)(O)=O)[C@@H](OP(O)(O)=O)[C@H]1O
References
- General References
- Not Available
- External Links
- PubChem Compound
- 188347
- PubChem Substance
- 46507196
- ChemSpider
- 163702
- ZINC
- ZINC000016051736
- PDBe Ligand
- G3D
- PDB Entries
- 1mr3 / 1r8q / 1zj6 / 2hxs / 3kb2 / 4c0a / 7rll
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 11.1 mg/mL ALOGPS logP -0.72 ALOGPS logP -4.4 Chemaxon logS -1.7 ALOGPS pKa (Strongest Acidic) -2 Chemaxon pKa (Strongest Basic) 20.4 Chemaxon Physiological Charge -5 Chemaxon Hydrogen Acceptor Count 15 Chemaxon Hydrogen Donor Count 9 Chemaxon Polar Surface Area 295.8 Å2 Chemaxon Rotatable Bond Count 8 Chemaxon Refractivity 107.82 m3·mol-1 Chemaxon Polarizability 40.13 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 + 0.5479 Blood Brain Barrier + 0.9175 Caco-2 permeable - 0.7609 P-glycoprotein substrate Non-substrate 0.662 P-glycoprotein inhibitor I Non-inhibitor 0.9067 P-glycoprotein inhibitor II Non-inhibitor 0.9334 Renal organic cation transporter Non-inhibitor 0.9421 CYP450 2C9 substrate Non-substrate 0.8433 CYP450 2D6 substrate Non-substrate 0.84 CYP450 3A4 substrate Non-substrate 0.5579 CYP450 1A2 substrate Non-inhibitor 0.8603 CYP450 2C9 inhibitor Non-inhibitor 0.9182 CYP450 2D6 inhibitor Non-inhibitor 0.8987 CYP450 2C19 inhibitor Non-inhibitor 0.9229 CYP450 3A4 inhibitor Non-inhibitor 0.9382 CYP450 inhibitory promiscuity Low CYP Inhibitory Promiscuity 0.9737 Ames test Non AMES toxic 0.8765 Carcinogenicity Non-carcinogens 0.9014 Biodegradation Not ready biodegradable 0.964 Rat acute toxicity 2.4724 LD50, mol/kg Not applicable hERG inhibition (predictor I) Weak inhibitor 0.9768 hERG inhibition (predictor II) Non-inhibitor 0.8504
Spectra
- Mass Spec (NIST)
- Not Available
- Spectra
Targets

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1. DetailsADP-ribosylation factor 1
- Kind
- Protein
- Organism
- Humans
- Pharmacological action
- Unknown
- General Function
- Receptor signaling protein activity
- Specific Function
- GTP-binding protein that functions as an allosteric activator of the cholera toxin catalytic subunit, an ADP-ribosyltransferase. Involved in protein trafficking among different compartments. Modula...
- Gene Name
- ARF1
- Uniprot ID
- P84077
- Uniprot Name
- ADP-ribosylation factor 1
- Molecular Weight
- 20696.62 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 June 12, 2020 16:52