CPG-52852
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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
- CPG-52852
- DrugBank Accession Number
- DB12476
- Background
852A has been used in trials studying the treatment of Melanoma, Neoplasms, Breast Cancer, Ovarian Cancer, and Cervical Cancer, among others.
- Type
- Small Molecule
- Groups
- Investigational
- Structure
- Weight
- Average: 361.46
Monoisotopic: 361.157246175 - Chemical Formula
- C17H23N5O2S
- Synonyms
- N-[4-(4-amino-2-ethylimidazo[4,5-c]quinolin-1-yl)butyl]methanesulfonamide
- External IDs
- 852A
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
- Not Available
- Chemical TaxonomyProvided by Classyfire
- Description
- This compound belongs to the class of organic compounds known as imidazoquinolines. These are aromatic heterocyclic compounds containing an imidazole ring fused to a quinoline ring system. In some configurations, the imidazole ring shares a nitrogen atom with the quinoline moiety.
- Kingdom
- Organic compounds
- Super Class
- Organoheterocyclic compounds
- Class
- Quinolines and derivatives
- Sub Class
- Imidazoquinolines
- Direct Parent
- Imidazoquinolines
- Alternative Parents
- Aminoquinolines and derivatives / Imidazo-[4,5-c]pyridines / Aminopyridines and derivatives / Organosulfonamides / Organic sulfonamides / N-substituted imidazoles / Imidolactams / Benzenoids / Heteroaromatic compounds / Aminosulfonyl compounds show 4 more
- Substituents
- Amine / Aminopyridine / Aminoquinoline / Aminosulfonyl compound / Aromatic heteropolycyclic compound / Azacycle / Azole / Benzenoid / Heteroaromatic compound / Hydrocarbon derivative show 18 more
- Molecular Framework
- Aromatic heteropolycyclic compounds
- External Descriptors
- Not Available
- Affected organisms
- Not Available
Chemical Identifiers
- UNII
- 6PJC3KPK6S
- CAS number
- 532959-63-0
- InChI Key
- YZOQZEXYFLXNKA-UHFFFAOYSA-N
- InChI
- InChI=1S/C17H23N5O2S/c1-3-14-21-15-16(12-8-4-5-9-13(12)20-17(15)18)22(14)11-7-6-10-19-25(2,23)24/h4-5,8-9,19H,3,6-7,10-11H2,1-2H3,(H2,18,20)
- IUPAC Name
- N-(4-{4-amino-2-ethyl-1H-imidazo[4,5-c]quinolin-1-yl}butyl)methanesulfonamide
- SMILES
- CCC1=NC2=C(N1CCCCNS(C)(=O)=O)C1=CC=CC=C1N=C2N
References
- General References
- Not Available
- External Links
- Human Metabolome Database
- HMDB0259491
- PubChem Compound
- 10309114
- PubChem Substance
- 347828714
- ChemSpider
- 8484580
- BindingDB
- 50425233
- ChEMBL
- CHEMBL549344
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 Water Solubility 0.181 mg/mL ALOGPS logP 1.82 ALOGPS logP 1.32 Chemaxon logS -3.3 ALOGPS pKa (Strongest Acidic) 12.07 Chemaxon pKa (Strongest Basic) 5.33 Chemaxon Physiological Charge 0 Chemaxon Hydrogen Acceptor Count 5 Chemaxon Hydrogen Donor Count 2 Chemaxon Polar Surface Area 102.9 Å2 Chemaxon Rotatable Bond Count 6 Chemaxon Refractivity 98.37 m3·mol-1 Chemaxon Polarizability 39.46 Å3 Chemaxon Number of Rings 3 Chemaxon Bioavailability 1 Chemaxon Rule of Five Yes Chemaxon Ghose Filter Yes Chemaxon Veber's Rule No Chemaxon MDDR-like Rule Yes Chemaxon - Predicted ADMET Features
- Not Available
Spectra
- Mass Spec (NIST)
- Not Available
- Spectra
Spectrum Spectrum Type Splash Key Predicted MS/MS Spectrum - 10V, Positive (Annotated) Predicted LC-MS/MS splash10-03di-0009000000-f8ef8f35147d9bb1fd6d Predicted MS/MS Spectrum - 10V, Negative (Annotated) Predicted LC-MS/MS splash10-03di-0009000000-09a317764149f5c7273e Predicted MS/MS Spectrum - 20V, Positive (Annotated) Predicted LC-MS/MS splash10-03xr-2097000000-e6c981034221a8d5b87e Predicted MS/MS Spectrum - 20V, Negative (Annotated) Predicted LC-MS/MS splash10-004i-6309000000-0a0731760705b6c72bc2 Predicted MS/MS Spectrum - 40V, Positive (Annotated) Predicted LC-MS/MS splash10-0c04-3291000000-20ecff0efb9eda98e773 Predicted MS/MS Spectrum - 40V, Negative (Annotated) Predicted LC-MS/MS splash10-0059-6932000000-9fd825345d3944302ccf 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]- 199.2881961 predictedDarkChem Lite v0.1.0 [M-H]- 175.78203 predictedDeepCCS 1.0 (2019) [M+H]+ 198.9957961 predictedDarkChem Lite v0.1.0 [M+H]+ 178.14003 predictedDeepCCS 1.0 (2019) [M+Na]+ 199.6603961 predictedDarkChem Lite v0.1.0 [M+Na]+ 185.27898 predictedDeepCCS 1.0 (2019)
Drug created at October 20, 2016 22:31 / Updated at December 01, 2022 11:27