D-Eritadenine
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Identification
- Generic Name
- D-Eritadenine
- DrugBank Accession Number
- DB03769
- Background
Not Available
- Type
- Small Molecule
- Groups
- Experimental
- Structure
- Weight
- Average: 253.2147
Monoisotopic: 253.081103865 - Chemical Formula
- C9H11N5O4
- Synonyms
- Eritadenine
- Lentinacin
- Lentysine
Pharmacology
- Indication
Not Available
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- Pharmacodynamics
Not Available
- Mechanism of action
Target Actions Organism UAdenosylhomocysteinase 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 6-aminopurines. These are purines that carry an amino group at position 6. Purine is a bicyclic aromatic compound made up of a pyrimidine ring fused to an imidazole ring.
- Kingdom
- Organic compounds
- Super Class
- Organoheterocyclic compounds
- Class
- Imidazopyrimidines
- Sub Class
- Purines and purine derivatives
- Direct Parent
- 6-aminopurines
- Alternative Parents
- Sugar acids and derivatives / Aminopyrimidines and derivatives / Beta hydroxy acids and derivatives / Alpha hydroxy acids and derivatives / N-substituted imidazoles / Monosaccharides / Imidolactams / Heteroaromatic compounds / Secondary alcohols / 1,2-diols show 9 more
- Substituents
- 1,2-diol / 6-aminopurine / Alcohol / Alpha-hydroxy acid / Amine / Amino acid / Amino acid or derivatives / Aminopyrimidine / Aromatic heteropolycyclic compound / Azacycle show 23 more
- Molecular Framework
- Aromatic heteropolycyclic compounds
- External Descriptors
- Not Available
- Affected organisms
- Not Available
Chemical Identifiers
- UNII
- 41T27K4B9F
- CAS number
- 23918-98-1
- InChI Key
- LIEMBEWXEZJEEZ-INEUFUBQSA-N
- InChI
- InChI=1S/C9H11N5O4/c10-7-5-8(12-2-11-7)14(3-13-5)1-4(15)6(16)9(17)18/h2-4,6,15-16H,1H2,(H,17,18)(H2,10,11,12)/t4-,6-/m1/s1
- IUPAC Name
- (2R,3R)-4-(6-amino-9H-purin-9-yl)-2,3-dihydroxybutanoic acid
- SMILES
- [H][C@@](O)(CN1C=NC2=C(N)N=CN=C12)[C@@]([H])(O)C(O)=O
References
- General References
- Not Available
- External Links
- PubChem Compound
- 159961
- PubChem Substance
- 46504488
- ChemSpider
- 140628
- BindingDB
- 50316222
- ChEMBL
- CHEMBL1095280
- ZINC
- ZINC000002047002
- PDBe Ligand
- DEA
- PDB Entries
- 1k0u / 5jpi
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 9.78 mg/mL ALOGPS logP -1.7 ALOGPS logP -3.1 Chemaxon logS -1.4 ALOGPS pKa (Strongest Acidic) 3.21 Chemaxon pKa (Strongest Basic) 4.2 Chemaxon Physiological Charge -1 Chemaxon Hydrogen Acceptor Count 8 Chemaxon Hydrogen Donor Count 4 Chemaxon Polar Surface Area 147.38 Å2 Chemaxon Rotatable Bond Count 4 Chemaxon Refractivity 59.58 m3·mol-1 Chemaxon Polarizability 22.88 Å3 Chemaxon Number of Rings 2 Chemaxon Bioavailability 1 Chemaxon Rule of Five Yes Chemaxon Ghose Filter No Chemaxon Veber's Rule No Chemaxon MDDR-like Rule No Chemaxon - Predicted ADMET Features
Property Value Probability Human Intestinal Absorption + 0.6828 Blood Brain Barrier + 0.7346 Caco-2 permeable - 0.7164 P-glycoprotein substrate Substrate 0.5398 P-glycoprotein inhibitor I Non-inhibitor 0.9805 P-glycoprotein inhibitor II Non-inhibitor 0.9703 Renal organic cation transporter Non-inhibitor 0.9236 CYP450 2C9 substrate Non-substrate 0.8882 CYP450 2D6 substrate Non-substrate 0.8128 CYP450 3A4 substrate Non-substrate 0.6901 CYP450 1A2 substrate Non-inhibitor 0.9218 CYP450 2C9 inhibitor Non-inhibitor 0.9371 CYP450 2D6 inhibitor Non-inhibitor 0.9413 CYP450 2C19 inhibitor Non-inhibitor 0.9418 CYP450 3A4 inhibitor Non-inhibitor 0.9646 CYP450 inhibitory promiscuity Low CYP Inhibitory Promiscuity 0.9628 Ames test Non AMES toxic 0.6196 Carcinogenicity Non-carcinogens 0.9219 Biodegradation Not ready biodegradable 0.93 Rat acute toxicity 2.4087 LD50, mol/kg Not applicable hERG inhibition (predictor I) Weak inhibitor 0.9854 hERG inhibition (predictor II) Non-inhibitor 0.9085
Spectra
- Mass Spec (NIST)
- Not Available
- Spectra
Spectrum Spectrum Type Splash Key Predicted GC-MS Spectrum - GC-MS Predicted GC-MS splash10-00bj-7940000000-805cc232c0812722b1c1 Predicted MS/MS Spectrum - 10V, Positive (Annotated) Predicted LC-MS/MS splash10-0udr-0090000000-c0355c3c73fe9aa7d70a Predicted MS/MS Spectrum - 10V, Negative (Annotated) Predicted LC-MS/MS splash10-0fai-0940000000-bf6a42f39f117ab5a89d Predicted MS/MS Spectrum - 20V, Positive (Annotated) Predicted LC-MS/MS splash10-000i-0490000000-28d370ae80fd670b5d27 Predicted MS/MS Spectrum - 20V, Negative (Annotated) Predicted LC-MS/MS splash10-001i-3920000000-c9b085c6c42486e8678b Predicted MS/MS Spectrum - 40V, Positive (Annotated) Predicted LC-MS/MS splash10-014r-1900000000-d64a44a91434365b7aed Predicted MS/MS Spectrum - 40V, Negative (Annotated) Predicted LC-MS/MS splash10-053r-2900000000-610cc1cfe76b9c106561 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]- 155.7795298 predictedDarkChem Lite v0.1.0 [M-H]- 160.6608298 predictedDarkChem Lite v0.1.0 [M-H]- 152.54597 predictedDeepCCS 1.0 (2019) [M+H]+ 154.5625298 predictedDarkChem Lite v0.1.0 [M+H]+ 161.5375298 predictedDarkChem Lite v0.1.0 [M+H]+ 154.90398 predictedDeepCCS 1.0 (2019) [M+Na]+ 154.8905298 predictedDarkChem Lite v0.1.0 [M+Na]+ 161.0352298 predictedDarkChem Lite v0.1.0 [M+Na]+ 163.41263 predictedDeepCCS 1.0 (2019)
Targets
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1. DetailsAdenosylhomocysteinase
- Kind
- Protein
- Organism
- Humans
- Pharmacological action
- Unknown
- General Function
- Nad binding
- Specific Function
- Adenosylhomocysteine is a competitive inhibitor of S-adenosyl-L-methionine-dependent methyl transferase reactions; therefore adenosylhomocysteinase may play a key role in the control of methylation...
- Gene Name
- AHCY
- Uniprot ID
- P23526
- Uniprot Name
- Adenosylhomocysteinase
- Molecular Weight
- 47715.715 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