Identification
NameN-{3-[5-(1H-1,2,4-triazol-3-yl)-1H-indazol-3-yl]phenyl}furan-2-carboxamide
Accession NumberDB07020
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: 370.3642
Monoisotopic: 370.117823722
Chemical FormulaC20H14N6O2
InChI KeyLMDMJDCLPIVGQD-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
IndicationNot Available
Structured Indications Not Available
PharmacodynamicsNot Available
Mechanism of action
TargetKindPharmacological actionActionsOrganismUniProt ID
Mitogen-activated protein kinase 9ProteinunknownNot AvailableHumanP45984 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 Solubility0.0941 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
SpectraNot Available
Taxonomy
DescriptionThis compound belongs to the class of chemical entities known as 2-furanilides. These are aromatic heterocyclic compounds contaning a furan ring that is substituted at the 2-position with an anilide.
KingdomChemical entities
Super ClassOrganic compounds
ClassBenzenoids
Sub ClassBenzene and substituted derivatives
Direct Parent2-furanilides
Alternative ParentsPhenylpyrazoles / Indazoles / Furoic acid and derivatives / 2-heteroaryl carboxamides / Triazoles / Heteroaromatic compounds / Secondary carboxylic acid amides / Oxacyclic compounds / Azacyclic compounds / Organopnictogen compounds
Substituents2-furanilide / Phenylpyrazole / Benzopyrazole / Indazole / 2-heteroaryl carboxamide / Furoic acid or derivatives / Azole / Furan / Pyrazole / 1,2,4-triazole
Molecular FrameworkAromatic heteropolycyclic compounds
External DescriptorsNot 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 proinflammatory cytokines or physical stress stimulate the stress-activated protein kinase/c-Jun N-terminal kinase (SAP/JNK) signaling pathway. In this cascade, two dual specificity kinases MAP2K4/MKK4 and M...
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 June 11, 2017 21:04