Adenylosuccinic acid
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Identification
- Generic Name
- Adenylosuccinic acid
- DrugBank Accession Number
- DB04418
- Background
Not Available
- Type
- Small Molecule
- Groups
- Experimental
- Structure
- Weight
- Average: 463.2934
Monoisotopic: 463.074042955 - Chemical Formula
- C14H18N5O11P
- Synonyms
- Aspartyl adenylate
- Succinyl AMP
Pharmacology
- Indication
Not Available
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- Pharmacodynamics
Not Available
- Mechanism of action
Target Actions Organism UAdenylosuccinate synthetase isozyme 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. 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
- 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 / Aspartic acid and derivatives / Glycosylamines / 6-alkylaminopurines / L-alpha-amino acids / Monosaccharide phosphates / Aminopyrimidines and derivatives / Secondary alkylarylamines / Monoalkyl phosphates / Imidolactams show 14 more
- Substituents
- 1,2-diol / 6-alkylaminopurine / 6-aminopurine / Alcohol / Alkyl phosphate / Alpha-amino acid or derivatives / Amine / Amino acid / Amino acid or derivatives / Aminopyrimidine show 40 more
- Molecular Framework
- Aromatic heteropolycyclic compounds
- External Descriptors
- Not Available
- Affected organisms
- Not Available
Chemical Identifiers
- UNII
- X1B4ZJ0IIV
- CAS number
- 19046-78-7
- InChI Key
- OFBHPPMPBOJXRT-VWJPMABRSA-N
- InChI
- InChI=1S/C14H18N5O11P/c20-7(21)1-5(14(24)25)18-11-8-12(16-3-15-11)19(4-17-8)13-10(23)9(22)6(30-13)2-29-31(26,27)28/h3-6,9-10,13,22-23H,1-2H2,(H,20,21)(H,24,25)(H,15,16,18)(H2,26,27,28)/t5-,6+,9+,10+,13+/m0/s1
- IUPAC Name
- (2S)-2-({9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-[(phosphonooxy)methyl]oxolan-2-yl]-9H-purin-6-yl}amino)butanedioic acid
- SMILES
- O[C@@H]1[C@@H](COP(O)(O)=O)O[C@H]([C@@H]1O)N1C=NC2=C(N[C@@H](CC(O)=O)C(O)=O)N=CN=C12
References
- General References
- Not Available
- External Links
- Human Metabolome Database
- HMDB0059653
- KEGG Compound
- C03794
- PubChem Compound
- 447145
- PubChem Substance
- 46509168
- ChemSpider
- 394323
- ChEBI
- 15919
- ZINC
- ZINC000004096207
- PDBe Ligand
- 2SA
- PDB Entries
- 1mez / 2ptr / 2vd6 / 5nx9
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 2.38 mg/mL ALOGPS logP -2 ALOGPS logP -5 Chemaxon logS -2.3 ALOGPS pKa (Strongest Acidic) 1.22 Chemaxon pKa (Strongest Basic) 4.5 Chemaxon Physiological Charge -4 Chemaxon Hydrogen Acceptor Count 14 Chemaxon Hydrogen Donor Count 7 Chemaxon Polar Surface Area 246.68 Å2 Chemaxon Rotatable Bond Count 9 Chemaxon Refractivity 96.18 m3·mol-1 Chemaxon Polarizability 39.41 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 - 0.9115 Blood Brain Barrier + 0.5525 Caco-2 permeable - 0.7522 P-glycoprotein substrate Non-substrate 0.565 P-glycoprotein inhibitor I Non-inhibitor 0.8586 P-glycoprotein inhibitor II Non-inhibitor 0.9604 Renal organic cation transporter Non-inhibitor 0.9599 CYP450 2C9 substrate Non-substrate 0.7785 CYP450 2D6 substrate Non-substrate 0.8399 CYP450 3A4 substrate Non-substrate 0.5111 CYP450 1A2 substrate Non-inhibitor 0.8553 CYP450 2C9 inhibitor Non-inhibitor 0.9289 CYP450 2D6 inhibitor Non-inhibitor 0.8592 CYP450 2C19 inhibitor Non-inhibitor 0.9324 CYP450 3A4 inhibitor Non-inhibitor 0.9103 CYP450 inhibitory promiscuity Low CYP Inhibitory Promiscuity 0.9492 Ames test Non AMES toxic 0.8687 Carcinogenicity Non-carcinogens 0.9143 Biodegradation Not ready biodegradable 0.7855 Rat acute toxicity 2.6431 LD50, mol/kg Not applicable hERG inhibition (predictor I) Weak inhibitor 0.9813 hERG inhibition (predictor II) Non-inhibitor 0.834
Spectra
- Mass Spec (NIST)
- Not Available
- Spectra
- Chromatographic Properties
Collision Cross Sections (CCS)
Adduct CCS Value (Å2) Source type Source [M-H]- 225.168722 predictedDarkChem Lite v0.1.0 [M-H]- 225.896322 predictedDarkChem Lite v0.1.0 [M-H]- 182.07738 predictedDeepCCS 1.0 (2019) [M+H]+ 225.755322 predictedDarkChem Lite v0.1.0 [M+H]+ 226.602322 predictedDarkChem Lite v0.1.0 [M+H]+ 184.23198 predictedDeepCCS 1.0 (2019) [M+Na]+ 225.850522 predictedDarkChem Lite v0.1.0 [M+Na]+ 225.680322 predictedDarkChem Lite v0.1.0 [M+Na]+ 190.0569 predictedDeepCCS 1.0 (2019)
Targets
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1. DetailsAdenylosuccinate synthetase isozyme 1
- Kind
- Protein
- Organism
- Humans
- Pharmacological action
- Unknown
- General Function
- Phosphate ion binding
- Specific Function
- Component of the purine nucleotide cycle (PNC), which interconverts IMP and AMP to regulate the nucleotide levels in various tissues, and which contributes to glycolysis and ammoniagenesis. Catalyz...
- Gene Name
- ADSSL1
- Uniprot ID
- Q8N142
- Uniprot Name
- Adenylosuccinate synthetase isozyme 1
- Molecular Weight
- 50208.16 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