LJ-2698
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This drug entry is a stub and has not been fully annotated. It is scheduled to be annotated soon.
Identification
- Generic Name
- LJ-2698
- DrugBank Accession Number
- DB18018
- Background
Not Available
- Type
- Small Molecule
- Groups
- Investigational
- Structure
- Weight
- Average: 412.29
Monoisotopic: 411.0323513 - Chemical Formula
- C16H15Cl2N5O2S
- Synonyms
- (2r,3r,4s)-2-(2-chloro-6-(3-chlorobenzylamino)-9h-purin-9-yl)tetrahydrothiophene-3,4-diol
- 3,4-thiophenediol, 2-(2-chloro-6-(((3-chlorophenyl)methyl)amino)-9h-purin-9-yl)tetrahydro-, (2r,3r,4s)-
- External IDs
- LJ 2698
- LJ-2698
- LJ2698
Pharmacology
- Indication
Not Available
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- Pharmacodynamics
Not Available
- Mechanism of action
- Not Available
- 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
- Classification
- Not classified
- Affected organisms
- Not Available
Chemical Identifiers
- UNII
- L4A6E7Q76T
- CAS number
- 945457-84-1
- InChI Key
- JQUBXCDDRXAMLF-IXPVHAAZSA-N
- InChI
- InChI=1S/C16H15Cl2N5O2S/c17-9-3-1-2-8(4-9)5-19-13-11-14(22-16(18)21-13)23(7-20-11)15-12(25)10(24)6-26-15/h1-4,7,10,12,15,24-25H,5-6H2,(H,19,21,22)/t10-,12+,15-/m1/s1
- IUPAC Name
- (2R,3R,4S)-2-(2-chloro-6-{[(3-chlorophenyl)methyl]amino}-9H-purin-9-yl)thiolane-3,4-diol
- SMILES
- O[C@@H]1CS[C@H]([C@@H]1O)N1C=NC2=C(NCC3=CC=CC(Cl)=C3)N=C(Cl)N=C12
References
- General References
- Not Available
- External Links
- ChemSpider
- 20566981
- BindingDB
- 50214981
- ChEMBL
- CHEMBL387921
- ZINC
- ZINC000028656113
Clinical Trials
Pharmacoeconomics
- Manufacturers
- Not Available
- Packagers
- Not Available
- Dosage Forms
- Not Available
- Prices
- Not Available
- Patents
- Not Available
Properties
- State
- Not Available
- Experimental Properties
- Not Available
- Predicted Properties
Property Value Source logP 2.53 Chemaxon pKa (Strongest Acidic) 13.02 Chemaxon pKa (Strongest Basic) 0.15 Chemaxon Physiological Charge 0 Chemaxon Hydrogen Acceptor Count 6 Chemaxon Hydrogen Donor Count 3 Chemaxon Polar Surface Area 96.09 Å2 Chemaxon Rotatable Bond Count 4 Chemaxon Refractivity 103.97 m3·mol-1 Chemaxon Polarizability 40.62 Å3 Chemaxon Number of Rings 4 Chemaxon Bioavailability 1 Chemaxon Rule of Five Yes Chemaxon Ghose Filter Yes Chemaxon Veber's Rule No Chemaxon MDDR-like Rule No Chemaxon - Predicted ADMET Features
- Not Available
Spectra
- Mass Spec (NIST)
- Not Available
- Spectra
- Not Available
- Chromatographic Properties
Collision Cross Sections (CCS)
Not Available
Drug created at September 06, 2023 21:32 / Updated at September 07, 2023 18:09