NAV

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

Identification

Generic Name
5-ETHYL-3-METHYL-1,5-DIHYDRO-4H-PYRAZOLO[4,3-C]QUINOLIN-4-ONE
DrugBank Accession Number
DB07158
Background

Not Available

Type
Small Molecule
Groups
Experimental
Structure
3D
Similar Structures
Weight
Average: 227.2618
Monoisotopic: 227.105862053
Chemical Formula
C13H13N3O
Synonyms
Not Available
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Pharmacology

Indication

Not Available

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Pharmacodynamics

Not Available

Mechanism of action
TargetActionsOrganism
USerine/threonine-protein kinase Chk1Not AvailableHumans
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 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
Aromatic heteropolycyclic compound / Azacycle / Azole / Benzenoid / Dihydroquinoline / Dihydroquinolone / Heteroaromatic compound / Hydrocarbon derivative / Lactam / Organic nitrogen compound
show 10 more
Molecular Framework
Aromatic heteropolycyclic compounds
External Descriptors
Not Available
Affected organisms
Not Available

Chemical Identifiers

UNII
Not Available
CAS number
Not Available
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

References

General References
Not Available
PubChem Compound
708346
PubChem Substance
99443629
ChemSpider
617662
ZINC
ZINC000005686913
PDBe Ligand
582
PDB Entries
2qhn

Clinical Trials

Clinical Trials
PhaseStatusPurposeConditionsCount

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)0.15Chemaxon
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-MSsplash10-0002-0920000000-b24eed9fe8a91b29acea
Predicted MS/MS Spectrum - 10V, Positive (Annotated)Predicted LC-MS/MSsplash10-004i-0090000000-a6cbc4182015ecd56823
Predicted MS/MS Spectrum - 10V, Negative (Annotated)Predicted LC-MS/MSsplash10-004i-0290000000-5b6b9a2dc0d5b743fa5f
Predicted MS/MS Spectrum - 20V, Positive (Annotated)Predicted LC-MS/MSsplash10-004i-0090000000-f758eabfb4955342679f
Predicted MS/MS Spectrum - 20V, Negative (Annotated)Predicted LC-MS/MSsplash10-004j-0890000000-58101007c14fcc0edb38
Predicted MS/MS Spectrum - 40V, Negative (Annotated)Predicted LC-MS/MSsplash10-05ai-0900000000-efbf0412fb43b64fd50d
Predicted MS/MS Spectrum - 40V, Positive (Annotated)Predicted LC-MS/MSsplash10-01w0-0940000000-a7553f25a8ebb13245a1
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]-146.59485
predicted
DeepCCS 1.0 (2019)
[M+H]+148.99042
predicted
DeepCCS 1.0 (2019)
[M+Na]+155.03908
predicted
DeepCCS 1.0 (2019)

Targets

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Details1. Serine/threonine-protein kinase Chk1
Kind
Protein
Organism
Humans
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. [Article]

Drug created at September 15, 2010 21:19 / Updated at June 12, 2020 16:52