Identification
- Generic Name
- N-{3-[5-(1H-1,2,4-triazol-3-yl)-1H-indazol-3-yl]phenyl}furan-2-carboxamide
- DrugBank Accession Number
- DB07020
- Background
Not Available
- Type
- Small Molecule
- Groups
- Experimental
- Structure
Structure for N-{3-[5-(1H-1,2,4-triazol-3-yl)-1H-indazol-3-yl]phenyl}furan-2-carboxamide (DB07020)
- Weight
- Average: 370.3642
Monoisotopic: 370.117823722 - Chemical Formula
- C20H14N6O2
- Synonyms
- Not Available
Pharmacology
- Indication
Not Available
Reduce drug development failure ratesBuild, train, & validate machine-learning modelswith evidence-based and structured datasets.Build, train, & validate predictive machine-learning models with structured datasets.- Contraindications & Blackbox Warnings
Avoid life-threatening adverse drug eventsImprove clinical decision support with information on contraindications & blackbox warnings, population restrictions, harmful risks, & more.Avoid life-threatening adverse drug events & improve clinical decision support.- Pharmacodynamics
Not Available
- Mechanism of action
Target Actions Organism UMitogen-activated protein kinase 9 Not Available Humans - 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
- Adverse Effects
Improve decision support & research outcomesWith structured adverse effects data, including: blackbox warnings, adverse reactions, warning & precautions, & incidence rates.Improve decision support & research outcomes with our structured adverse effects data.- Toxicity
Not Available
- Pathways
- Not Available
- Pharmacogenomic Effects/ADRs
- Not Available
Interactions
- Drug Interactions
- This information should not be interpreted without the help of a healthcare provider. If you believe you are experiencing an interaction, contact a healthcare provider immediately. The absence of an interaction does not necessarily mean no interactions exist.Not Available
- Food Interactions
- Not Available
Categories
- Drug Categories
- Not Available
- Chemical TaxonomyProvided by Classyfire
- 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
- 1,2,4-triazole / 2-furanilide / 2-heteroaryl carboxamide / Aromatic heteropolycyclic compound / Azacycle / Azole / Benzopyrazole / Carboxamide group / Carboxylic acid derivative / Furan show 15 more
- Molecular Framework
- Aromatic heteropolycyclic compounds
- External Descriptors
- Not Available
- Affected organisms
- Not Available
Chemical Identifiers
- UNII
- Not Available
- CAS number
- Not Available
- 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
References
- General References
- Not Available
- External Links
- PubChem Compound
- 22479942
- PubChem Substance
- 99443491
- ChemSpider
- 11413584
- ChEMBL
- CHEMBL1230051
- ZINC
- ZINC000020149009
- PDBe Ligand
- 35F
- PDB Entries
- 3e7o
Clinical Trials
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
Property Value Source Water Solubility 0.0941 mg/mL ALOGPS logP 3.52 ALOGPS logP 3.52 Chemaxon logS -3.6 ALOGPS pKa (Strongest Acidic) 10.51 Chemaxon pKa (Strongest Basic) 1.9 Chemaxon Physiological Charge 0 Chemaxon Hydrogen Acceptor Count 4 Chemaxon Hydrogen Donor Count 3 Chemaxon Polar Surface Area 112.49 Å2 Chemaxon Rotatable Bond Count 4 Chemaxon Refractivity 117.03 m3·mol-1 Chemaxon Polarizability 38.32 Å3 Chemaxon Number of Rings 5 Chemaxon Bioavailability 1 Chemaxon Rule of Five Yes Chemaxon Ghose Filter Yes Chemaxon Veber's Rule No Chemaxon MDDR-like Rule No Chemaxon - Predicted ADMET Features
Property Value Probability Human Intestinal Absorption + 1.0 Blood Brain Barrier + 0.9874 Caco-2 permeable + 0.521 P-glycoprotein substrate Non-substrate 0.7629 P-glycoprotein inhibitor I Non-inhibitor 0.7316 P-glycoprotein inhibitor II Non-inhibitor 0.566 Renal organic cation transporter Non-inhibitor 0.9101 CYP450 2C9 substrate Non-substrate 0.8385 CYP450 2D6 substrate Non-substrate 0.8565 CYP450 3A4 substrate Non-substrate 0.5578 CYP450 1A2 substrate Inhibitor 0.7164 CYP450 2C9 inhibitor Inhibitor 0.5187 CYP450 2D6 inhibitor Non-inhibitor 0.8501 CYP450 2C19 inhibitor Inhibitor 0.6342 CYP450 3A4 inhibitor Non-inhibitor 0.5671 CYP450 inhibitory promiscuity High CYP Inhibitory Promiscuity 0.9303 Ames test Non AMES toxic 0.5099 Carcinogenicity Non-carcinogens 0.7856 Biodegradation Not ready biodegradable 0.9972 Rat acute toxicity 2.4084 LD50, mol/kg Not applicable hERG inhibition (predictor I) Weak inhibitor 0.9833 hERG inhibition (predictor II) Non-inhibitor 0.7855
Spectra
- Mass Spec (NIST)
- Not Available
- Spectra
Spectrum Spectrum Type Splash Key Predicted MS/MS Spectrum - 10V, Positive (Annotated) Predicted LC-MS/MS Not Available Predicted MS/MS Spectrum - 20V, Positive (Annotated) Predicted LC-MS/MS Not Available Predicted MS/MS Spectrum - 40V, Positive (Annotated) Predicted LC-MS/MS Not Available Predicted MS/MS Spectrum - 10V, Negative (Annotated) Predicted LC-MS/MS Not Available Predicted MS/MS Spectrum - 20V, Negative (Annotated) Predicted LC-MS/MS Not Available Predicted MS/MS Spectrum - 40V, Negative (Annotated) Predicted LC-MS/MS Not Available
Targets
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- Kind
- Protein
- Organism
- Humans
- 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
- 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. [Article]
Drug created at September 15, 2010 21:18 / Updated at June 12, 2020 16:52