N-{3-[5-(1H-1,2,4-triazol-3-yl)-1H-indazol-3-yl]phenyl}furan-2-carboxamide

Identification

Name
N-{3-[5-(1H-1,2,4-triazol-3-yl)-1H-indazol-3-yl]phenyl}furan-2-carboxamide
Accession Number
DB07020
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: 370.3642
Monoisotopic: 370.117823722
Chemical Formula
C20H14N6O2
InChI Key
LMDMJDCLPIVGQD-UHFFFAOYSA-N
InChI
InChI=1S/C20H14N6O2/c27-20(17-5-2-8-28-17)23-14-4-1-3-12(9-14)18-15-10-13(19-21-11-22-26-19)6-7-16(15)24-25-18/h1-11H,(H,23,27)(H,24,25)(H,21,22,26)
IUPAC Name
N-{3-[5-(1H-1,2,4-triazol-3-yl)-1H-indazol-3-yl]phenyl}furan-2-carboxamide
SMILES
O=C(NC1=CC(=CC=C1)C1=NNC2=CC=C(C=C12)C1=NNC=N1)C1=CC=CO1

Pharmacology

Indication
Not Available
Structured Indications
Not Available
Pharmacodynamics
Not Available
Mechanism of action
TargetActionsOrganism
UMitogen-activated protein kinase 9Not 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
22479942
PubChem Substance
99443491
ChemSpider
11413584
HET
35F
PDB Entries
3e7o

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 Solubility0.0941 mg/mLALOGPS
logP3.52ALOGPS
logP3.52ChemAxon
logS-3.6ALOGPS
pKa (Strongest Acidic)9.75ChemAxon
pKa (Strongest Basic)1.67ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count4ChemAxon
Hydrogen Donor Count3ChemAxon
Polar Surface Area112.49 Å2ChemAxon
Rotatable Bond Count4ChemAxon
Refractivity117.03 m3·mol-1ChemAxon
Polarizability38.32 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+0.9874
Caco-2 permeable+0.521
P-glycoprotein substrateNon-substrate0.7629
P-glycoprotein inhibitor INon-inhibitor0.7316
P-glycoprotein inhibitor IINon-inhibitor0.566
Renal organic cation transporterNon-inhibitor0.9101
CYP450 2C9 substrateNon-substrate0.8385
CYP450 2D6 substrateNon-substrate0.8565
CYP450 3A4 substrateNon-substrate0.5578
CYP450 1A2 substrateInhibitor0.7164
CYP450 2C9 inhibitorInhibitor0.5187
CYP450 2D6 inhibitorNon-inhibitor0.8501
CYP450 2C19 inhibitorInhibitor0.6342
CYP450 3A4 inhibitorNon-inhibitor0.5671
CYP450 inhibitory promiscuityHigh CYP Inhibitory Promiscuity0.9303
Ames testNon AMES toxic0.5099
CarcinogenicityNon-carcinogens0.7856
BiodegradationNot ready biodegradable0.9972
Rat acute toxicity2.4084 LD50, mol/kg Not applicable
hERG inhibition (predictor I)Weak inhibitor0.9833
hERG inhibition (predictor II)Non-inhibitor0.7855
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 2-furanilides. These are aromatic heterocyclic compounds contaning a furan ring that is substituted at the 2-position with an anilide.
Kingdom
Organic compounds
Super Class
Benzenoids
Class
Benzene and substituted derivatives
Sub Class
Anilides
Direct Parent
2-furanilides
Alternative Parents
Phenylpyrazoles / Indazoles / Furoic acid and derivatives / 2-heteroaryl carboxamides / Triazoles / Heteroaromatic compounds / Secondary carboxylic acid amides / Oxacyclic compounds / Azacyclic compounds / Organopnictogen compounds
show 4 more
Substituents
2-furanilide / Phenylpyrazole / Benzopyrazole / Indazole / 2-heteroaryl carboxamide / Furoic acid or derivatives / Azole / Furan / Pyrazole / 1,2,4-triazole
show 15 more
Molecular Framework
Aromatic heteropolycyclic compounds
External Descriptors
Not Available

Targets

Kind
Protein
Organism
Human
Pharmacological action
Unknown
General Function
Transcription factor binding
Specific Function
Serine/threonine-protein kinase involved in various processes such as cell proliferation, differentiation, migration, transformation and programmed cell death. Extracellular stimuli such as proinfl...
Gene Name
MAPK9
Uniprot ID
P45984
Uniprot Name
Mitogen-activated protein kinase 9
Molecular Weight
48138.655 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 15:18 / Updated on December 01, 2017 15:44