NAV

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

Identification

Generic Name
2-[2-(2-FLUOROPHENYL)PYRIDIN-4-YL]-1,5,6,7-TETRAHYDRO-4H-PYRROLO[3,2-C]PYRIDIN-4-ONE
DrugBank Accession Number
DB07728
Background

Not Available

Type
Small Molecule
Groups
Experimental
Structure
3D
Similar Structures
Weight
Average: 307.3217
Monoisotopic: 307.11209029
Chemical Formula
C18H14FN3O
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 phenylpyridines. These are polycyclic aromatic compounds containing a benzene ring linked to a pyridine ring through a CC or CN bond.
Kingdom
Organic compounds
Super Class
Organoheterocyclic compounds
Class
Pyridines and derivatives
Sub Class
Phenylpyridines
Direct Parent
Phenylpyridines
Alternative Parents
Pyrrolopyridines / Fluorobenzenes / Substituted pyrroles / Aryl fluorides / Vinylogous amides / Heteroaromatic compounds / Secondary carboxylic acid amides / Lactams / Azacyclic compounds / Organopnictogen compounds
show 5 more
Substituents
2-phenylpyridine / Aromatic heteropolycyclic compound / Aryl fluoride / Aryl halide / Azacycle / Benzenoid / Carboxamide group / Carboxylic acid derivative / Fluorobenzene / Halobenzene
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
XJJYJNMNYDNXNO-UHFFFAOYSA-N
InChI
InChI=1S/C18H14FN3O/c19-14-4-2-1-3-12(14)17-9-11(5-7-20-17)16-10-13-15(22-16)6-8-21-18(13)23/h1-5,7,9-10,22H,6,8H2,(H,21,23)
IUPAC Name
2-[2-(2-fluorophenyl)pyridin-4-yl]-1H,4H,5H,6H,7H-pyrrolo[3,2-c]pyridin-4-one
SMILES
FC1=C(C=CC=C1)C1=CC(=CC=N1)C1=CC2=C(CCNC2=O)N1

References

General References
Not Available
PubChem Compound
11992146
PubChem Substance
99444199
ChemSpider
10164613
BindingDB
30192
ChEMBL
CHEMBL226471
ZINC
ZINC000016052794
PDBe Ligand
F10
PDB Entries
2p3g / 3fxw

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 Solubility0.0324 mg/mLALOGPS
logP2.94ALOGPS
logP2.38Chemaxon
logS-4ALOGPS
pKa (Strongest Acidic)12.7Chemaxon
pKa (Strongest Basic)3.56Chemaxon
Physiological Charge0Chemaxon
Hydrogen Acceptor Count2Chemaxon
Hydrogen Donor Count2Chemaxon
Polar Surface Area57.78 Å2Chemaxon
Rotatable Bond Count2Chemaxon
Refractivity85.93 m3·mol-1Chemaxon
Polarizability32.32 Å3Chemaxon
Number of Rings4Chemaxon
Bioavailability1Chemaxon
Rule of FiveYesChemaxon
Ghose FilterYesChemaxon
Veber's RuleNoChemaxon
MDDR-like RuleNoChemaxon
Predicted ADMET Features
PropertyValueProbability
Human Intestinal Absorption+1.0
Blood Brain Barrier+0.9398
Caco-2 permeable-0.6412
P-glycoprotein substrateNon-substrate0.5352
P-glycoprotein inhibitor IInhibitor0.5375
P-glycoprotein inhibitor IINon-inhibitor0.6051
Renal organic cation transporterNon-inhibitor0.562
CYP450 2C9 substrateNon-substrate0.8133
CYP450 2D6 substrateNon-substrate0.7806
CYP450 3A4 substrateSubstrate0.5904
CYP450 1A2 substrateInhibitor0.8071
CYP450 2C9 inhibitorNon-inhibitor0.5766
CYP450 2D6 inhibitorNon-inhibitor0.6635
CYP450 2C19 inhibitorInhibitor0.5137
CYP450 3A4 inhibitorInhibitor0.6577
CYP450 inhibitory promiscuityHigh CYP Inhibitory Promiscuity0.8133
Ames testNon AMES toxic0.723
CarcinogenicityNon-carcinogens0.9231
BiodegradationNot ready biodegradable1.0
Rat acute toxicity2.5224 LD50, mol/kg Not applicable
hERG inhibition (predictor I)Weak inhibitor0.99
hERG inhibition (predictor II)Inhibitor0.8264
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/MSsplash10-0a4i-0009000000-55f0800c6a4a525b882e
Predicted MS/MS Spectrum - 10V, Negative (Annotated)Predicted LC-MS/MSsplash10-000i-0090000000-3a5208e8f1d82dd8ccf5
Predicted MS/MS Spectrum - 20V, Positive (Annotated)Predicted LC-MS/MSsplash10-0a4i-0049000000-cbacc79d11e8dd7e7c8e
Predicted MS/MS Spectrum - 20V, Negative (Annotated)Predicted LC-MS/MSsplash10-000i-1093000000-20255c7a1462d31b2a18
Predicted MS/MS Spectrum - 40V, Positive (Annotated)Predicted LC-MS/MSsplash10-0hfw-0090000000-4e551be70d33b5688e4e
Predicted MS/MS Spectrum - 40V, Negative (Annotated)Predicted LC-MS/MSsplash10-000m-2490000000-a23d964ddc7b30bc43da
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]-165.93614
predicted
DeepCCS 1.0 (2019)
[M+H]+168.29414
predicted
DeepCCS 1.0 (2019)
[M+Na]+174.4359
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 21:25 / Updated at June 12, 2020 16:52