Gamma-Arsono-Beta, Gamma-Methyleneadenosine-5'-Diphosphate
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Identification
- Generic Name
- Gamma-Arsono-Beta, Gamma-Methyleneadenosine-5'-Diphosphate
- DrugBank Accession Number
- DB02937
- Background
Adenylic acid. Adenine nucleotide containing one phosphate group esterified to the sugar moiety in the 2'-, 3'-, or 5'-position. [PubChem]
- Type
- Small Molecule
- Groups
- Experimental
- Structure
- Weight
- Average: 549.156
Monoisotopic: 548.964315506 - Chemical Formula
- C11H18AsN5O12P2
- Synonyms
- Not Available
Pharmacology
- Indication
Not Available
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- Pharmacodynamics
Not Available
- Mechanism of action
Target Actions Organism UNH(3)-dependent NAD(+) synthetase Not Available Escherichia coli (strain K12) UGlycerol kinase Not Available Escherichia coli (strain K12) - 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-aminopurines / Monosaccharide phosphates / Aminopyrimidines and derivatives / Monoalkyl phosphates / Pentaorganoarsanes / Imidolactams / N-substituted imidazoles / Oxolanes show 12 more
- Substituents
- 1,2-diol / 6-aminopurine / Alcohol / Alkyl phosphate / Alkylarsine oxide / Amine / Aminopyrimidine / Aromatic heteropolycyclic compound / Azacycle / Azole show 37 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
- KHQOAQLQNLUEQN-IOSLPCCCSA-N
- InChI
- InChI=1S/C11H18AsN5O12P2/c13-9-6-10(15-3-14-9)17(4-16-6)11-8(19)7(18)5(28-11)1-27-31(25,26)29-30(23,24)2-12(20,21)22/h3-5,7-8,11,18-19H,1-2H2,(H,23,24)(H,25,26)(H2,13,14,15)(H2,20,21,22)/t5-,7-,8-,11-/m1/s1
- IUPAC Name
- {[(2R,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy}({[(arsonomethyl)(hydroxy)phosphoryl]oxy})phosphinic acid
- SMILES
- [H][C@]1(COP(O)(=O)OP(O)(=O)C[As](O)(O)=O)O[C@@]([H])(N2C=NC3=C(N)N=CN=C23)[C@]([H])(O)[C@]1([H])O
References
- General References
- Not Available
- External Links
- PDB Entries
- 1glj
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 3.62 mg/mL ALOGPS logP -1.5 ALOGPS logP -5.8 Chemaxon logS -2.2 ALOGPS pKa (Strongest Acidic) 1.85 Chemaxon pKa (Strongest Basic) 4.99 Chemaxon Physiological Charge -3 Chemaxon Hydrogen Acceptor Count 14 Chemaxon Hydrogen Donor Count 7 Chemaxon Polar Surface Area 269.9 Å2 Chemaxon Rotatable Bond Count 8 Chemaxon Refractivity 92.89 m3·mol-1 Chemaxon Polarizability 41.31 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 - 0.9076 Blood Brain Barrier + 0.8582 Caco-2 permeable - 0.7094 P-glycoprotein substrate Non-substrate 0.5876 P-glycoprotein inhibitor I Non-inhibitor 0.8823 P-glycoprotein inhibitor II Non-inhibitor 0.9748 Renal organic cation transporter Non-inhibitor 0.9602 CYP450 2C9 substrate Non-substrate 0.8709 CYP450 2D6 substrate Non-substrate 0.8286 CYP450 3A4 substrate Non-substrate 0.5622 CYP450 1A2 substrate Non-inhibitor 0.8427 CYP450 2C9 inhibitor Non-inhibitor 0.9037 CYP450 2D6 inhibitor Non-inhibitor 0.8652 CYP450 2C19 inhibitor Non-inhibitor 0.8894 CYP450 3A4 inhibitor Non-inhibitor 0.7651 CYP450 inhibitory promiscuity Low CYP Inhibitory Promiscuity 0.9573 Ames test Non AMES toxic 0.7807 Carcinogenicity Non-carcinogens 0.8761 Biodegradation Not ready biodegradable 0.9593 Rat acute toxicity 2.6011 LD50, mol/kg Not applicable hERG inhibition (predictor I) Weak inhibitor 0.9661 hERG inhibition (predictor II) Non-inhibitor 0.7869
Spectra
- Mass Spec (NIST)
- Not Available
- Spectra
- Chromatographic Properties
Collision Cross Sections (CCS)
Not Available
Targets
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1. DetailsNH(3)-dependent NAD(+) synthetase
- Kind
- Protein
- Organism
- Escherichia coli (strain K12)
- Pharmacological action
- Unknown
- General Function
- Nad+ synthase activity
- Specific Function
- Catalyzes a key step in NAD biosynthesis, transforming deamido-NAD into NAD by a two-step reaction.
- Gene Name
- nadE
- Uniprot ID
- P18843
- Uniprot Name
- NH(3)-dependent NAD(+) synthetase
- Molecular Weight
- 30636.56 Da
References
2. DetailsGlycerol kinase
- Kind
- Protein
- Organism
- Escherichia coli (strain K12)
- Pharmacological action
- Unknown
- General Function
- Zinc ion binding
- Specific Function
- Key enzyme in the regulation of glycerol uptake and metabolism. Catalyzes the phosphorylation of glycerol to yield sn-glycerol 3-phosphate. It also catalyzes the phosphorylation of dihydroxyacetone...
- Gene Name
- glpK
- Uniprot ID
- P0A6F3
- Uniprot Name
- Glycerol kinase
- Molecular Weight
- 56230.375 Da
References
Drug created at June 13, 2005 13:24 / Updated at June 12, 2020 16:52