Aminophosphonic acid-guanylate ester
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Identification
- Generic Name
- Aminophosphonic acid-guanylate ester
- DrugBank Accession Number
- DB02623
- Background
Not Available
- Type
- Small Molecule
- Groups
- Experimental
- Structure
- Weight
- Average: 442.2158
Monoisotopic: 442.040313786 - Chemical Formula
- C10H16N6O10P2
- Synonyms
- Not Available
Pharmacology
- Indication
Not Available
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- Pharmacodynamics
Not Available
- Mechanism of action
Target Actions Organism UCell division control protein 42 homolog 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 ribonucleoside monophosphates. These are nucleotides consisting of a purine base linked to a ribose to which one monophosphate group is attached.
- Kingdom
- Organic compounds
- Super Class
- Nucleosides, nucleotides, and analogues
- Class
- Purine nucleotides
- Sub Class
- Purine ribonucleotides
- Direct Parent
- Purine ribonucleoside monophosphates
- Alternative Parents
- Pentose phosphates / Glycosylamines / 6-oxopurines / Hypoxanthines / Monosaccharide phosphates / Aminopyrimidines and derivatives / Pyrimidones / Monoalkyl phosphates / N-substituted imidazoles / Organic phosphoramides show 11 more
- Substituents
- 1,2-diol / 6-oxopurine / Alcohol / Alkyl phosphate / Amine / Aminopyrimidine / Aromatic heteropolycyclic compound / Azacycle / Azole / Glycosyl compound show 32 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
- ZGPDMUBRWRJAQQ-UUOKFMHZSA-N
- InChI
- InChI=1S/C10H16N6O10P2/c11-10-14-7-4(8(19)15-10)13-2-16(7)9-6(18)5(17)3(25-9)1-24-28(22,23)26-27(12,20)21/h2-3,5-6,9,17-18H,1H2,(H,22,23)(H3,12,20,21)(H3,11,14,15,19)/t3-,5-,6-,9-/m1/s1
- IUPAC Name
- {[amino(hydroxy)phosphoryl]oxy}({[(2R,3S,4R,5R)-5-(2-amino-6-oxo-6,9-dihydro-3H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy})phosphinic acid
- SMILES
- [H]N([H])C1=NC(=O)C2=C(N1[H])N(C=N2)[C@@H]1O[C@H](COP(O)(=O)OP(O)(=O)N([H])[H])[C@@H](O)[C@H]1O
References
- General References
- Not Available
- External Links
- PDB Entries
- 1a4r / 1hon / 1hoo / 2efe / 3b1y / 3w6n / 4r98 / 6jq8
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 4.17 mg/mL ALOGPS logP -1.6 ALOGPS logP -3.7 Chemaxon logS -2 ALOGPS pKa (Strongest Acidic) -0.27 Chemaxon pKa (Strongest Basic) 2.81 Chemaxon Physiological Charge -2 Chemaxon Hydrogen Acceptor Count 12 Chemaxon Hydrogen Donor Count 7 Chemaxon Polar Surface Area 254.07 Å2 Chemaxon Rotatable Bond Count 6 Chemaxon Refractivity 87.47 m3·mol-1 Chemaxon Polarizability 35.69 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 + 0.5849 Blood Brain Barrier + 0.8664 Caco-2 permeable - 0.7444 P-glycoprotein substrate Non-substrate 0.6224 P-glycoprotein inhibitor I Non-inhibitor 0.9152 P-glycoprotein inhibitor II Non-inhibitor 0.9726 Renal organic cation transporter Non-inhibitor 0.9567 CYP450 2C9 substrate Non-substrate 0.8536 CYP450 2D6 substrate Non-substrate 0.8336 CYP450 3A4 substrate Non-substrate 0.547 CYP450 1A2 substrate Non-inhibitor 0.85 CYP450 2C9 inhibitor Non-inhibitor 0.9194 CYP450 2D6 inhibitor Non-inhibitor 0.9032 CYP450 2C19 inhibitor Non-inhibitor 0.9175 CYP450 3A4 inhibitor Non-inhibitor 0.9295 CYP450 inhibitory promiscuity Low CYP Inhibitory Promiscuity 0.9832 Ames test Non AMES toxic 0.8616 Carcinogenicity Non-carcinogens 0.8953 Biodegradation Not ready biodegradable 0.961 Rat acute toxicity 2.4856 LD50, mol/kg Not applicable hERG inhibition (predictor I) Weak inhibitor 0.9713 hERG inhibition (predictor II) Non-inhibitor 0.8239
Spectra
- Mass Spec (NIST)
- Not Available
- Spectra
Spectrum Spectrum Type Splash Key Predicted MS/MS Spectrum - 10V, Positive (Annotated) Predicted LC-MS/MS splash10-0006-0000900000-5bed0931f5640b55560f Predicted MS/MS Spectrum - 10V, Negative (Annotated) Predicted LC-MS/MS splash10-0006-0000900000-25ccabd250867210cd9e Predicted MS/MS Spectrum - 20V, Positive (Annotated) Predicted LC-MS/MS splash10-0udi-0900000000-d141b79bf694d28cd1d2 Predicted MS/MS Spectrum - 20V, Negative (Annotated) Predicted LC-MS/MS splash10-00b9-7105900000-d8232a2a4b7931fe6138 Predicted MS/MS Spectrum - 40V, Positive (Annotated) Predicted LC-MS/MS splash10-0udi-0930000000-33f9905b9338b620a1a8 Predicted MS/MS Spectrum - 40V, Negative (Annotated) Predicted LC-MS/MS splash10-004i-9403000000-22bf95d571769afeb0b8 Predicted 1H NMR Spectrum 1D NMR Not Applicable Predicted 13C NMR Spectrum 1D NMR Not Applicable - Chromatographic Properties
Collision Cross Sections (CCS)
Adduct CCS Value (Å2) Source type Source [M-H]- 168.98462 predictedDeepCCS 1.0 (2019) [M+H]+ 171.38045 predictedDeepCCS 1.0 (2019) [M+Na]+ 177.43958 predictedDeepCCS 1.0 (2019)
Targets
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1. DetailsCell division control protein 42 homolog
- Kind
- Protein
- Organism
- Humans
- Pharmacological action
- Unknown
- General Function
- Ubiquitin protein ligase activity
- Specific Function
- Plasma membrane-associated small GTPase which cycles between an active GTP-bound and an inactive GDP-bound state. In active state binds to a variety of effector proteins to regulate cellular respon...
- Gene Name
- CDC42
- Uniprot ID
- P60953
- Uniprot Name
- Cell division control protein 42 homolog
- Molecular Weight
- 21258.42 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 13:44