NAV

2-(2-QUINOLIN-3-YLPYRIDIN-4-YL)-1,5,6,7-TETRAHYDRO-4H-PYRROLO[3,2-C]PYRIDIN-4-ONE

Identification

Generic Name
2-(2-QUINOLIN-3-YLPYRIDIN-4-YL)-1,5,6,7-TETRAHYDRO-4H-PYRROLO[3,2-C]PYRIDIN-4-ONE
DrugBank Accession Number
DB08358
Background

Not Available

Type
Small Molecule
Groups
Experimental
Structure
3D
Similar Structures
Weight
Average: 340.3779
Monoisotopic: 340.132411154
Chemical Formula
C21H16N4O
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
UMAP kinase-activated protein kinase 2Not AvailableHumans
UMAP kinase-activated protein kinase 3Not 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 bipyridines and oligopyridines. These are organic compounds containing two pyridine rings linked to each other.
Kingdom
Organic compounds
Super Class
Organoheterocyclic compounds
Class
Pyridines and derivatives
Sub Class
Bipyridines and oligopyridines
Direct Parent
Bipyridines and oligopyridines
Alternative Parents
Quinolines and derivatives / Pyrrolopyridines / Substituted pyrroles / Benzenoids / Vinylogous amides / Heteroaromatic compounds / Secondary carboxylic acid amides / Lactams / Azacyclic compounds / Organopnictogen compounds
show 4 more
Substituents
Aromatic heteropolycyclic compound / Azacycle / Benzenoid / Bipyridine / Carboxamide group / Carboxylic acid derivative / Heteroaromatic compound / Hydrocarbon derivative / Lactam / Organic nitrogen compound
show 11 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
OWFLADWRSCINST-UHFFFAOYSA-N
InChI
InChI=1S/C21H16N4O/c26-21-16-11-20(25-18(16)6-8-23-21)14-5-7-22-19(10-14)15-9-13-3-1-2-4-17(13)24-12-15/h1-5,7,9-12,25H,6,8H2,(H,23,26)
IUPAC Name
2-[2-(quinolin-3-yl)pyridin-4-yl]-1H,4H,5H,6H,7H-pyrrolo[3,2-c]pyridin-4-one
SMILES
O=C1NCCC2=C1C=C(N2)C1=CC(=NC=C1)C1=CC2=C(C=CC=C2)N=C1

References

General References
Not Available
PubChem Compound
10389239
PubChem Substance
99444829
ChemSpider
8564681
BindingDB
30185
ChEMBL
CHEMBL226403
ZINC
ZINC000016052855
PDBe Ligand
P4O
PDB Entries
2jbo / 2jbp / 3fhr / 3r2y / 7nrb

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 Solubility0.00792 mg/mLALOGPS
logP3.1ALOGPS
logP2.4Chemaxon
logS-4.6ALOGPS
pKa (Strongest Acidic)12.7Chemaxon
pKa (Strongest Basic)4.27Chemaxon
Physiological Charge0Chemaxon
Hydrogen Acceptor Count3Chemaxon
Hydrogen Donor Count2Chemaxon
Polar Surface Area70.67 Å2Chemaxon
Rotatable Bond Count2Chemaxon
Refractivity99.63 m3·mol-1Chemaxon
Polarizability37.69 Å3Chemaxon
Number of Rings5Chemaxon
Bioavailability1Chemaxon
Rule of FiveYesChemaxon
Ghose FilterYesChemaxon
Veber's RuleNoChemaxon
MDDR-like RuleNoChemaxon
Predicted ADMET Features
PropertyValueProbability
Human Intestinal Absorption+1.0
Blood Brain Barrier+0.9688
Caco-2 permeable-0.5789
P-glycoprotein substrateNon-substrate0.5322
P-glycoprotein inhibitor INon-inhibitor0.732
P-glycoprotein inhibitor IINon-inhibitor0.712
Renal organic cation transporterNon-inhibitor0.5489
CYP450 2C9 substrateNon-substrate0.7685
CYP450 2D6 substrateNon-substrate0.7416
CYP450 3A4 substrateSubstrate0.5189
CYP450 1A2 substrateInhibitor0.733
CYP450 2C9 inhibitorNon-inhibitor0.8077
CYP450 2D6 inhibitorNon-inhibitor0.6717
CYP450 2C19 inhibitorNon-inhibitor0.6387
CYP450 3A4 inhibitorNon-inhibitor0.587
CYP450 inhibitory promiscuityHigh CYP Inhibitory Promiscuity0.7129
Ames testNon AMES toxic0.7914
CarcinogenicityNon-carcinogens0.9534
BiodegradationNot ready biodegradable0.966
Rat acute toxicity2.2610 LD50, mol/kg Not applicable
hERG inhibition (predictor I)Weak inhibitor0.991
hERG inhibition (predictor II)Inhibitor0.7004
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, Positive (Annotated)Predicted LC-MS/MSsplash10-0006-0009000000-05ab227e0ccabe2b7d55
Predicted MS/MS Spectrum - 10V, Negative (Annotated)Predicted LC-MS/MSsplash10-000i-0009000000-f225f5c9b3ec1f9546b1
Predicted MS/MS Spectrum - 20V, Positive (Annotated)Predicted LC-MS/MSsplash10-0006-0009000000-55548ba036ce34dc8290
Predicted MS/MS Spectrum - 20V, Negative (Annotated)Predicted LC-MS/MSsplash10-00dr-0009000000-434ef0f38416f6147085
Predicted MS/MS Spectrum - 40V, Positive (Annotated)Predicted LC-MS/MSsplash10-007k-0093000000-943375aadbd7ec326db4
Predicted MS/MS Spectrum - 40V, Negative (Annotated)Predicted LC-MS/MSsplash10-00di-4393000000-43454b22c2717db77797
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]-183.95682
predicted
DeepCCS 1.0 (2019)
[M+H]+186.3148
predicted
DeepCCS 1.0 (2019)
[M+Na]+193.34709
predicted
DeepCCS 1.0 (2019)

Targets

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Details1. MAP kinase-activated protein kinase 2
Kind
Protein
Organism
Humans
Pharmacological action
Unknown
General Function
Signal transducer activity
Specific Function
Stress-activated serine/threonine-protein kinase involved in cytokines production, endocytosis, reorganization of the cytoskeleton, cell migration, cell cycle control, chromatin remodeling, DNA dam...
Gene Name
MAPKAPK2
Uniprot ID
P49137
Uniprot Name
MAP kinase-activated protein kinase 2
Molecular Weight
45567.415 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]
Details2. MAP kinase-activated protein kinase 3
Kind
Protein
Organism
Humans
Pharmacological action
Unknown
General Function
Signal transducer activity
Specific Function
Stress-activated serine/threonine-protein kinase involved in cytokines production, endocytosis, cell migration, chromatin remodeling and transcriptional regulation. Following stress, it is phosphor...
Gene Name
MAPKAPK3
Uniprot ID
Q16644
Uniprot Name
MAP kinase-activated protein kinase 3
Molecular Weight
42986.735 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 21:31 / Updated at June 12, 2020 16:52