Triazolopyridine

Identification

Name
Triazolopyridine
Accession Number
DB04797
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: 322.3363
Monoisotopic: 322.122989327
Chemical Formula
C18H15FN4O
InChI Key
OVCXRBARSPBVMC-UHFFFAOYSA-N
InChI
InChI=1S/C18H15FN4O/c1-11(2)18-22-21-15-8-5-13(9-23(15)18)17-16(20-10-24-17)12-3-6-14(19)7-4-12/h3-11H,1-2H3
IUPAC Name
4-(4-fluorophenyl)-5-[3-(propan-2-yl)-[1,2,4]triazolo[4,3-a]pyridin-6-yl]-1,3-oxazole
SMILES
CC(C)C1=NN=C2C=CC(=CN12)C1=C(N=CO1)C1=CC=C(F)C=C1

Pharmacology

Indication
Not Available
Structured Indications
Not Available
Pharmacodynamics
Not Available
Mechanism of action
TargetActionsOrganism
UMitogen-activated protein kinase 14Not 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

Synthesis Reference

Nicole Bru-Magniez, Jean-Marie Teulon, Michele Launay, "Novel aminoalkylthio derivatives of triazolopyridine or triazoloquinoline, the processes for their preparation, and drugs, useful especially as analgesics, in which they are present." U.S. Patent US4886805, issued March, 1979.

US4886805
General References
Not Available
External Links
PubChem Compound
5289514
PubChem Substance
46506220
ChemSpider
4451466
BindingDB
15414
ChEBI
46746
ChEMBL
CHEMBL194322
HET
TZY
PDB Entries
1zzl

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 Solubility0.0705 mg/mLALOGPS
logP3.77ALOGPS
logP2.85ChemAxon
logS-3.7ALOGPS
pKa (Strongest Basic)2.86ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count3ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area56.22 Å2ChemAxon
Rotatable Bond Count3ChemAxon
Refractivity90.5 m3·mol-1ChemAxon
Polarizability32.38 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+0.9617
Caco-2 permeable+0.5352
P-glycoprotein substrateNon-substrate0.6865
P-glycoprotein inhibitor IInhibitor0.5995
P-glycoprotein inhibitor IIInhibitor0.6074
Renal organic cation transporterNon-inhibitor0.8219
CYP450 2C9 substrateNon-substrate0.8529
CYP450 2D6 substrateNon-substrate0.801
CYP450 3A4 substrateSubstrate0.6349
CYP450 1A2 substrateInhibitor0.8292
CYP450 2C9 inhibitorNon-inhibitor0.6732
CYP450 2D6 inhibitorNon-inhibitor0.8454
CYP450 2C19 inhibitorInhibitor0.5842
CYP450 3A4 inhibitorNon-inhibitor0.844
CYP450 inhibitory promiscuityHigh CYP Inhibitory Promiscuity0.6986
Ames testNon AMES toxic0.6538
CarcinogenicityNon-carcinogens0.7647
BiodegradationNot ready biodegradable1.0
Rat acute toxicity2.3457 LD50, mol/kg Not applicable
hERG inhibition (predictor I)Weak inhibitor0.9669
hERG inhibition (predictor II)Non-inhibitor0.6351
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 GC-MS Spectrum - GC-MSPredicted GC-MSNot Available
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 phenyl-1,3-oxazoles. These are aromatic heterocyclic compounds containing a 1,3-oxazole substituted at one or more positions by a phenyl group.
Kingdom
Organic compounds
Super Class
Organoheterocyclic compounds
Class
Azoles
Sub Class
Oxazoles
Direct Parent
Phenyl-1,3-oxazoles
Alternative Parents
Triazolopyridines / Fluorobenzenes / 4,5-disubstituted oxazoles / Pyridines and derivatives / Aryl fluorides / Triazoles / Heteroaromatic compounds / Oxacyclic compounds / Azacyclic compounds / Organopnictogen compounds
show 4 more
Substituents
Phenyl-1,3-oxazole / Triazolopyridine / 4,5-disubstituted 1,3-oxazole / Fluorobenzene / Halobenzene / Aryl fluoride / Aryl halide / Monocyclic benzene moiety / Pyridine / Benzenoid
show 14 more
Molecular Framework
Aromatic heteropolycyclic compounds
External Descriptors
Not Available

Targets

Kind
Protein
Organism
Human
Pharmacological action
Unknown
General Function
Protein serine/threonine kinase activity
Specific Function
Serine/threonine kinase which acts as an essential component of the MAP kinase signal transduction pathway. MAPK14 is one of the four p38 MAPKs which play an important role in the cascades of cellu...
Gene Name
MAPK14
Uniprot ID
Q16539
Uniprot Name
Mitogen-activated protein kinase 14
Molecular Weight
41292.885 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 11, 2007 11:49 / Updated on December 01, 2017 15:32