NAV

CPG-52852

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
3D
Similar Structures
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
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Pharmacology

Indication

Not Available

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Contraindications & Blackbox Warnings
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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
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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
Human Metabolome Database
HMDB0259491
PubChem Compound
10309114
PubChem Substance
347828714
ChemSpider
8484580
BindingDB
50425233
ChEMBL
CHEMBL549344

Clinical Trials

Clinical Trials
PhaseStatusPurposeConditionsCount

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
PropertyValueSource
Water Solubility0.181 mg/mLALOGPS
logP1.82ALOGPS
logP1.32Chemaxon
logS-3.3ALOGPS
pKa (Strongest Acidic)12.07Chemaxon
pKa (Strongest Basic)5.33Chemaxon
Physiological Charge0Chemaxon
Hydrogen Acceptor Count5Chemaxon
Hydrogen Donor Count2Chemaxon
Polar Surface Area102.9 Å2Chemaxon
Rotatable Bond Count6Chemaxon
Refractivity98.37 m3·mol-1Chemaxon
Polarizability39.46 Å3Chemaxon
Number of Rings3Chemaxon
Bioavailability1Chemaxon
Rule of FiveYesChemaxon
Ghose FilterYesChemaxon
Veber's RuleNoChemaxon
MDDR-like RuleYesChemaxon
Predicted ADMET Features
Not Available

Spectra

Mass Spec (NIST)
Not Available
Spectra
SpectrumSpectrum TypeSplash Key
Predicted MS/MS Spectrum - 10V, Positive (Annotated)Predicted LC-MS/MSsplash10-03di-0009000000-f8ef8f35147d9bb1fd6d
Predicted MS/MS Spectrum - 10V, Negative (Annotated)Predicted LC-MS/MSsplash10-03di-0009000000-09a317764149f5c7273e
Predicted MS/MS Spectrum - 20V, Positive (Annotated)Predicted LC-MS/MSsplash10-03xr-2097000000-e6c981034221a8d5b87e
Predicted MS/MS Spectrum - 20V, Negative (Annotated)Predicted LC-MS/MSsplash10-004i-6309000000-0a0731760705b6c72bc2
Predicted MS/MS Spectrum - 40V, Positive (Annotated)Predicted LC-MS/MSsplash10-0c04-3291000000-20ecff0efb9eda98e773
Predicted MS/MS Spectrum - 40V, Negative (Annotated)Predicted LC-MS/MSsplash10-0059-6932000000-9fd825345d3944302ccf
Predicted 1H NMR Spectrum1D NMRNot Applicable
Predicted 13C NMR Spectrum1D NMRNot Applicable
Chromatographic Properties
Collision Cross Sections (CCS)
AdductCCS Value (Å2)Source typeSource
[M-H]-199.2881961
predicted
DarkChem Lite v0.1.0
[M-H]-175.78203
predicted
DeepCCS 1.0 (2019)
[M+H]+198.9957961
predicted
DarkChem Lite v0.1.0
[M+H]+178.14003
predicted
DeepCCS 1.0 (2019)
[M+Na]+199.6603961
predicted
DarkChem Lite v0.1.0
[M+Na]+185.27898
predicted
DeepCCS 1.0 (2019)

Drug created at October 20, 2016 22:31 / Updated at December 01, 2022 11:27