Aspartyl-Adenosine-5'-Monophosphate
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Identification
- Generic Name
- Aspartyl-Adenosine-5'-Monophosphate
- DrugBank Accession Number
- DB01895
- Background
Not Available
- Type
- Small Molecule
- Groups
- Experimental
- Structure
- Weight
- Average: 462.3086
Monoisotopic: 462.09002737 - Chemical Formula
- C14H19N6O10P
- Synonyms
- Not Available
Pharmacology
- Indication
Not Available
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- Pharmacodynamics
Not Available
- Mechanism of action
Target Actions Organism UAspartate--tRNA ligase Not Available Thermus thermophilus - 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 5'-acylphosphoadenosines. These are ribonucleoside derivatives containing an adenoside moiety, where the phosphate group is acylated.
- Kingdom
- Organic compounds
- Super Class
- Nucleosides, nucleotides, and analogues
- Class
- Purine nucleotides
- Sub Class
- Purine ribonucleotides
- Direct Parent
- 5'-acylphosphoadenosines
- Alternative Parents
- Pentose phosphates / Aspartic acid and derivatives / Glycosylamines / 6-aminopurines / Monosaccharide phosphates / Phosphoethanolamines / Acyl phosphates / Monoalkyl phosphates / Aminopyrimidines and derivatives / Dicarboxylic acids and derivatives show 17 more
- Substituents
- 1,2-diol / 5'-acylphosphoadenosine / 6-aminopurine / Acyl phosphate / Alcohol / Alkyl phosphate / Alpha-amino acid or derivatives / Amine / Amino acid / Amino acid or derivatives show 42 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
- QPBSGQWTJLPZNF-VWJPMABRSA-N
- InChI
- InChI=1S/C14H19N6O10P/c15-5(1-7(21)22)14(25)30-31(26,27)28-2-6-9(23)10(24)13(29-6)20-4-19-8-11(16)17-3-18-12(8)20/h3-6,9-10,13,23-24H,1-2,15H2,(H,21,22)(H,26,27)(H2,16,17,18)/t5-,6+,9+,10+,13+/m0/s1
- IUPAC Name
- (3S)-3-amino-4-[({[(2R,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy}(hydroxy)phosphoryl)oxy]-4-oxobutanoic acid
- SMILES
- [H][C@](N)(CC(O)=O)C(=O)OP(O)(=O)OC[C@@]1([H])O[C@@]([H])(N2C=NC3=C(N)N=CN=C23)[C@]([H])(O)[C@]1([H])O
References
- General References
- Not Available
- External Links
- PubChem Compound
- 444700
- PubChem Substance
- 46508800
- ChemSpider
- 392558
- ZINC
- ZINC000031976613
- PDBe Ligand
- AMO
- PDB Entries
- 1c0a / 1g51 / 1il2
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 2.59 mg/mL ALOGPS logP -2.3 ALOGPS logP -5.8 Chemaxon logS -2.2 ALOGPS pKa (Strongest Acidic) 0.77 Chemaxon pKa (Strongest Basic) 7.49 Chemaxon Physiological Charge -1 Chemaxon Hydrogen Acceptor Count 13 Chemaxon Hydrogen Donor Count 6 Chemaxon Polar Surface Area 255.46 Å2 Chemaxon Rotatable Bond Count 9 Chemaxon Refractivity 97.11 m3·mol-1 Chemaxon Polarizability 40.21 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 - 0.8268 Blood Brain Barrier + 0.5513 Caco-2 permeable - 0.7639 P-glycoprotein substrate Non-substrate 0.6035 P-glycoprotein inhibitor I Non-inhibitor 0.9049 P-glycoprotein inhibitor II Non-inhibitor 0.9741 Renal organic cation transporter Non-inhibitor 0.9637 CYP450 2C9 substrate Non-substrate 0.8638 CYP450 2D6 substrate Non-substrate 0.8408 CYP450 3A4 substrate Non-substrate 0.5142 CYP450 1A2 substrate Non-inhibitor 0.905 CYP450 2C9 inhibitor Non-inhibitor 0.9381 CYP450 2D6 inhibitor Non-inhibitor 0.8874 CYP450 2C19 inhibitor Non-inhibitor 0.9387 CYP450 3A4 inhibitor Non-inhibitor 0.9083 CYP450 inhibitory promiscuity Low CYP Inhibitory Promiscuity 0.9607 Ames test Non AMES toxic 0.8716 Carcinogenicity Non-carcinogens 0.9189 Biodegradation Not ready biodegradable 0.88 Rat acute toxicity 2.6083 LD50, mol/kg Not applicable hERG inhibition (predictor I) Weak inhibitor 0.9851 hERG inhibition (predictor II) Non-inhibitor 0.8406
Spectra
- Mass Spec (NIST)
- Not Available
- Spectra
Spectrum Spectrum Type Splash Key Predicted MS/MS Spectrum - 10V, Positive (Annotated) Predicted LC-MS/MS splash10-0002-0002900000-4025657a222f450cf230 Predicted MS/MS Spectrum - 10V, Negative (Annotated) Predicted LC-MS/MS splash10-03di-0001900000-04782460ccfe4745e2e9 Predicted MS/MS Spectrum - 20V, Positive (Annotated) Predicted LC-MS/MS splash10-0f7t-0749400000-422f13da9eb4a44753a2 Predicted MS/MS Spectrum - 20V, Negative (Annotated) Predicted LC-MS/MS splash10-004i-9002200000-9c2d727e01fb182e47e1 Predicted MS/MS Spectrum - 40V, Positive (Annotated) Predicted LC-MS/MS splash10-000i-2930000000-e26f9fdd96179c2db374 Predicted MS/MS Spectrum - 40V, Negative (Annotated) Predicted LC-MS/MS splash10-0059-8922400000-8d7c2d10baa6ec9467bc 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]- 174.09074 predictedDeepCCS 1.0 (2019) [M+H]+ 175.95831 predictedDeepCCS 1.0 (2019) [M+Na]+ 181.69873 predictedDeepCCS 1.0 (2019)
Targets
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1. DetailsAspartate--tRNA ligase
- Kind
- Protein
- Organism
- Thermus thermophilus
- Pharmacological action
- Unknown
- General Function
- Nucleic acid binding
- Specific Function
- Catalyzes the attachment of glutamate to tRNA(Asp) in a two-step reaction: aspartate is first activated by ATP to form Asp-AMP and then transferred to the acceptor end of tRNA(Asp).
- Gene Name
- aspS
- Uniprot ID
- P36419
- Uniprot Name
- Aspartate--tRNA(Asp) ligase
- Molecular Weight
- 66029.175 Da
References
Drug created at June 13, 2005 13:24 / Updated at June 12, 2020 16:52