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

Identification

Name
2-[2-(2-FLUOROPHENYL)PYRIDIN-4-YL]-1,5,6,7-TETRAHYDRO-4H-PYRROLO[3,2-C]PYRIDIN-4-ONE
Accession Number
DB07728
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: 307.3217
Monoisotopic: 307.11209029
Chemical Formula
C18H14FN3O
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

Pharmacology

Indication
Not Available
Structured Indications
Not Available
Pharmacodynamics
Not Available
Mechanism of action
TargetActionsOrganism
UMAP kinase-activated protein kinase 2Not AvailableHuman
UMAP kinase-activated protein kinase 3Not 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
11992146
PubChem Substance
99444199
ChemSpider
10164613
BindingDB
30192
ChEMBL
CHEMBL226471
HET
F10
PDB Entries
2p3g / 3fxw

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 Solubility0.0324 mg/mLALOGPS
logP2.94ALOGPS
logP2.38ChemAxon
logS-4ALOGPS
pKa (Strongest Acidic)11.95ChemAxon
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/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 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 / Pyrrolopyridine / Fluorobenzene / Halobenzene / Aryl halide / Monocyclic benzene moiety / Benzenoid / Substituted pyrrole / Aryl fluoride / Heteroaromatic compound
show 17 more
Molecular Framework
Aromatic heteropolycyclic compounds
External Descriptors
Not Available

Targets

Kind
Protein
Organism
Human
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. [PubMed:10592235]
Kind
Protein
Organism
Human
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. [PubMed:10592235]

Drug created on September 15, 2010 15:25 / Updated on December 01, 2017 15:55