5-ETHYL-3-METHYL-1,5-DIHYDRO-4H-PYRAZOLO[4,3-C]QUINOLIN-4-ONE

Identification

Name
5-ETHYL-3-METHYL-1,5-DIHYDRO-4H-PYRAZOLO[4,3-C]QUINOLIN-4-ONE
Accession Number
DB07158
Type
Small Molecule
Groups
Experimental
Description
Not Available
Structure
Thumb
Synonyms
Not Available
Categories
Not Available
UNII
Not Available
CAS number
Not Available
Weight
Average: 227.2618
Monoisotopic: 227.105862053
Chemical Formula
C13H13N3O
InChI Key
ASEHARDUZDZEKS-UHFFFAOYSA-N
InChI
InChI=1S/C13H13N3O/c1-3-16-10-7-5-4-6-9(10)12-11(13(16)17)8(2)14-15-12/h4-7H,3H2,1-2H3,(H,14,15)
IUPAC Name
5-ethyl-3-methyl-1H,4H,5H-pyrazolo[4,3-c]quinolin-4-one
SMILES
CCN1C(=O)C2=C(NN=C2C)C2=C1C=CC=C2

Pharmacology

Indication
Not Available
Structured Indications
Not Available
Pharmacodynamics
Not Available
Mechanism of action
TargetActionsOrganism
USerine/threonine-protein kinase Chk1Not AvailableHuman
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
Toxicity
Not Available
Affected organisms
Not Available
Pathways
Not Available
Pharmacogenomic Effects/ADRs
Not Available

Interactions

Drug Interactions
Not Available
Food Interactions
Not Available

References

General References
Not Available
External Links
PubChem Compound
708346
PubChem Substance
99443629
ChemSpider
617662
HET
582
PDB Entries
2qhn

Clinical Trials

Clinical Trials
Not Available

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
PropertyValueSource
Water Solubility0.783 mg/mLALOGPS
logP2.05ALOGPS
logP1.32ChemAxon
logS-2.5ALOGPS
pKa (Strongest Acidic)8.49ChemAxon
pKa (Strongest Basic)-0.35ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count2ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area48.99 Å2ChemAxon
Rotatable Bond Count1ChemAxon
Refractivity66.69 m3·mol-1ChemAxon
Polarizability24.35 Å3ChemAxon
Number of Rings3ChemAxon
Bioavailability1ChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Predicted ADMET features
PropertyValueProbability
Human Intestinal Absorption+1.0
Blood Brain Barrier+0.9939
Caco-2 permeable+0.6452
P-glycoprotein substrateNon-substrate0.6952
P-glycoprotein inhibitor INon-inhibitor0.6194
P-glycoprotein inhibitor IINon-inhibitor0.6361
Renal organic cation transporterNon-inhibitor0.6644
CYP450 2C9 substrateNon-substrate0.8231
CYP450 2D6 substrateNon-substrate0.8205
CYP450 3A4 substrateSubstrate0.6442
CYP450 1A2 substrateInhibitor0.7665
CYP450 2C9 inhibitorNon-inhibitor0.6421
CYP450 2D6 inhibitorNon-inhibitor0.876
CYP450 2C19 inhibitorInhibitor0.5351
CYP450 3A4 inhibitorNon-inhibitor0.6932
CYP450 inhibitory promiscuityHigh CYP Inhibitory Promiscuity0.7068
Ames testNon AMES toxic0.6044
CarcinogenicityNon-carcinogens0.8278
BiodegradationNot ready biodegradable0.9961
Rat acute toxicity2.5617 LD50, mol/kg Not applicable
hERG inhibition (predictor I)Weak inhibitor0.9314
hERG inhibition (predictor II)Non-inhibitor0.6211
ADMET data is predicted using admetSAR, a free tool for evaluating chemical ADMET properties. (23092397)

Spectra

Mass Spec (NIST)
Not Available
Spectra
SpectrumSpectrum TypeSplash Key
Predicted GC-MS Spectrum - GC-MSPredicted GC-MSNot Available
Predicted MS/MS Spectrum - 10V, Positive (Annotated)Predicted LC-MS/MSNot Available
Predicted MS/MS Spectrum - 20V, Positive (Annotated)Predicted LC-MS/MSNot Available
Predicted MS/MS Spectrum - 40V, Positive (Annotated)Predicted LC-MS/MSNot Available
Predicted MS/MS Spectrum - 10V, Negative (Annotated)Predicted LC-MS/MSNot Available
Predicted MS/MS Spectrum - 20V, Negative (Annotated)Predicted LC-MS/MSNot Available
Predicted MS/MS Spectrum - 40V, Negative (Annotated)Predicted LC-MS/MSNot Available

Taxonomy

Description
This compound belongs to the class of organic compounds known as hydroquinolones. These are compounds containing a hydrogenated quinoline bearing a ketone group.
Kingdom
Organic compounds
Super Class
Organoheterocyclic compounds
Class
Quinolines and derivatives
Sub Class
Quinolones and derivatives
Direct Parent
Hydroquinolones
Alternative Parents
Hydroquinolines / Pyrazolopyridines / Pyridinones / Benzenoids / Vinylogous amides / Pyrazoles / Heteroaromatic compounds / Lactams / Azacyclic compounds / Organopnictogen compounds
show 4 more
Substituents
Dihydroquinolone / Dihydroquinoline / Pyrazolopyridine / Pyridinone / Benzenoid / Pyridine / Azole / Pyrazole / Heteroaromatic compound / Vinylogous amide
show 10 more
Molecular Framework
Aromatic heteropolycyclic compounds
External Descriptors
Not Available

Targets

Kind
Protein
Organism
Human
Pharmacological action
Unknown
General Function
Protein serine/threonine kinase activity
Specific Function
Serine/threonine-protein kinase which is required for checkpoint-mediated cell cycle arrest and activation of DNA repair in response to the presence of DNA damage or unreplicated DNA. May also nega...
Gene Name
CHEK1
Uniprot ID
O14757
Uniprot Name
Serine/threonine-protein kinase Chk1
Molecular Weight
54433.115 Da
References
  1. 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. [PubMed:10592235]

Drug created on September 15, 2010 15:19 / Updated on December 01, 2017 15:47