NAV

3-(5-{[4-(AMINOMETHYL)PIPERIDIN-1-YL]METHYL}-1H-INDOL-2-YL)QUINOLIN-2(1H)-ONE

Identification

Generic Name
3-(5-{[4-(AMINOMETHYL)PIPERIDIN-1-YL]METHYL}-1H-INDOL-2-YL)QUINOLIN-2(1H)-ONE
DrugBank Accession Number
DB07025
Background

Not Available

Type
Small Molecule
Groups
Experimental
Structure
3D
Similar Structures
Weight
Average: 386.4894
Monoisotopic: 386.210661474
Chemical Formula
C24H26N4O
Synonyms
Not Available
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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
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 / Indoles / Pyridinones / Aralkylamines / Substituted pyrroles / Piperidines / Benzenoids / Heteroaromatic compounds / Trialkylamines / Lactams
show 6 more
Substituents
Amine / Aralkylamine / Aromatic heteropolycyclic compound / Azacycle / Benzenoid / Dihydroquinoline / Dihydroquinolone / Heteroaromatic compound / Hydrocarbon derivative / Indole
show 17 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
KBIHHEGEALBUMT-UHFFFAOYSA-N
InChI
InChI=1S/C24H26N4O/c25-14-16-7-9-28(10-8-16)15-17-5-6-22-19(11-17)13-23(26-22)20-12-18-3-1-2-4-21(18)27-24(20)29/h1-6,11-13,16,26H,7-10,14-15,25H2,(H,27,29)
IUPAC Name
3-(5-{[4-(aminomethyl)piperidin-1-yl]methyl}-1H-indol-2-yl)-1,2-dihydroquinolin-2-one
SMILES
NCC1CCN(CC2=CC3=C(NC(=C3)C3=CC4=CC=CC=C4NC3=O)C=C2)CC1

References

General References
Not Available
PubChem Compound
10156987
PubChem Substance
99443496
ChemSpider
8332495
BindingDB
50195206
ChEMBL
CHEMBL221735
ZINC
ZINC000016052151
PDBe Ligand
373
PDB Entries
2hxq

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 Solubility0.00709 mg/mLALOGPS
logP3.41ALOGPS
logP2.77Chemaxon
logS-4.7ALOGPS
pKa (Strongest Acidic)11.76Chemaxon
pKa (Strongest Basic)10.26Chemaxon
Physiological Charge2Chemaxon
Hydrogen Acceptor Count3Chemaxon
Hydrogen Donor Count3Chemaxon
Polar Surface Area74.15 Å2Chemaxon
Rotatable Bond Count4Chemaxon
Refractivity119.44 m3·mol-1Chemaxon
Polarizability45.43 Å3Chemaxon
Number of Rings5Chemaxon
Bioavailability1Chemaxon
Rule of FiveYesChemaxon
Ghose FilterYesChemaxon
Veber's RuleNoChemaxon
MDDR-like RuleNoChemaxon
Predicted ADMET Features
PropertyValueProbability
Human Intestinal Absorption+0.9966
Blood Brain Barrier+0.9515
Caco-2 permeable-0.6879
P-glycoprotein substrateSubstrate0.5923
P-glycoprotein inhibitor IInhibitor0.6207
P-glycoprotein inhibitor IIInhibitor0.7814
Renal organic cation transporterInhibitor0.6683
CYP450 2C9 substrateNon-substrate0.8239
CYP450 2D6 substrateNon-substrate0.6309
CYP450 3A4 substrateSubstrate0.5698
CYP450 1A2 substrateInhibitor0.5787
CYP450 2C9 inhibitorNon-inhibitor0.7612
CYP450 2D6 inhibitorInhibitor0.7197
CYP450 2C19 inhibitorNon-inhibitor0.7248
CYP450 3A4 inhibitorInhibitor0.6932
CYP450 inhibitory promiscuityHigh CYP Inhibitory Promiscuity0.8776
Ames testNon AMES toxic0.6561
CarcinogenicityNon-carcinogens0.933
BiodegradationNot ready biodegradable0.9917
Rat acute toxicity2.6428 LD50, mol/kg Not applicable
hERG inhibition (predictor I)Weak inhibitor0.8838
hERG inhibition (predictor II)Inhibitor0.9264
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 MS/MS Spectrum - 10V, Negative (Annotated)Predicted LC-MS/MSsplash10-000i-0009000000-8378f082c25e230f899b
Predicted MS/MS Spectrum - 10V, Positive (Annotated)Predicted LC-MS/MSsplash10-000i-0009000000-85e866f62631dafb723d
Predicted MS/MS Spectrum - 20V, Positive (Annotated)Predicted LC-MS/MSsplash10-000i-0019000000-64e2d7512eda7bd25949
Predicted MS/MS Spectrum - 20V, Negative (Annotated)Predicted LC-MS/MSsplash10-000i-0009000000-dfc8546ec11f50f81e29
Predicted MS/MS Spectrum - 40V, Negative (Annotated)Predicted LC-MS/MSsplash10-0006-4339000000-c0db8b789795e44ebf93
Predicted MS/MS Spectrum - 40V, Positive (Annotated)Predicted LC-MS/MSsplash10-00dr-1449000000-fe6c504de435c1fe24c8
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]-198.86708
predicted
DeepCCS 1.0 (2019)
[M+H]+201.22508
predicted
DeepCCS 1.0 (2019)
[M+Na]+208.11404
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 21:18 / Updated at June 12, 2020 16:52