Identification
Name2-[2-(2-FLUOROPHENYL)PYRIDIN-4-YL]-1,5,6,7-TETRAHYDRO-4H-PYRROLO[3,2-C]PYRIDIN-4-ONE
Accession NumberDB07728
TypeSmall Molecule
GroupsExperimental
DescriptionNot Available
Structure
Thumb
SynonymsNot Available
External IDs Not Available
Product Ingredients Not Available
Approved Prescription ProductsNot Available
Approved Generic Prescription ProductsNot Available
Approved Over the Counter ProductsNot Available
Unapproved/Other Products Not Available
International BrandsNot Available
Brand mixturesNot Available
CategoriesNot Available
UNIINot Available
CAS numberNot Available
WeightAverage: 307.3217
Monoisotopic: 307.11209029
Chemical FormulaC18H14FN3O
InChI KeyXJJYJNMNYDNXNO-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
IndicationNot Available
Structured Indications Not Available
PharmacodynamicsNot Available
Mechanism of action
TargetKindPharmacological actionActionsOrganismUniProt ID
MAP kinase-activated protein kinase 2ProteinunknownNot AvailableHumanP49137 details
MAP kinase-activated protein kinase 3ProteinunknownNot AvailableHumanQ16644 details
Related Articles
AbsorptionNot Available
Volume of distributionNot Available
Protein bindingNot Available
MetabolismNot Available
Route of eliminationNot Available
Half lifeNot Available
ClearanceNot Available
ToxicityNot Available
Affected organismsNot Available
PathwaysNot Available
Pharmacogenomic Effects/ADRs Not Available
Interactions
Drug Interactions Not Available
Food InteractionsNot Available
References
Synthesis ReferenceNot Available
General ReferencesNot Available
External Links
ATC CodesNot Available
AHFS CodesNot Available
PDB EntriesNot Available
FDA labelNot Available
MSDSNot Available
Clinical Trials
Clinical Trials Not Available
Pharmacoeconomics
ManufacturersNot Available
PackagersNot Available
Dosage formsNot Available
PricesNot Available
PatentsNot Available
Properties
StateSolid
Experimental PropertiesNot 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
SpectraNot Available
Taxonomy
DescriptionThis compound belongs to the class of chemical entities known as phenylpyridines. These are polycyclic aromatic compounds containing a benzene ring linked to a pyridine ring through a CC or CN bond.
KingdomChemical entities
Super ClassOrganic compounds
ClassOrganoheterocyclic compounds
Sub ClassPyridines and derivatives
Direct ParentPhenylpyridines
Alternative ParentsPyrrolopyridines / Fluorobenzenes / Substituted pyrroles / Aryl fluorides / Vinylogous amides / Heteroaromatic compounds / Secondary carboxylic acid amides / Lactams / Azacyclic compounds / Organopnictogen compounds
Substituents2-phenylpyridine / Pyrrolopyridine / Fluorobenzene / Halobenzene / Aryl halide / Monocyclic benzene moiety / Benzenoid / Substituted pyrrole / Aryl fluoride / Heteroaromatic compound
Molecular FrameworkAromatic heteropolycyclic compounds
External DescriptorsNot 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 damage response and transcriptional regulation. Following stress, it is phosphorylated and activated by MAP kinase p38-alpha/MAPK14, leading to phosphorylation of substrates. Phosphorylates serine in the...
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 phosphorylated and activated by MAP kinase p38-alpha/MAPK14, leading to phosphorylation of substrates. Phosphorylates serine in the peptide sequence, Hyd-X-R-X(2)-S, where Hyd is a large hydrophobic residue. ...
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 June 11, 2017 21:11