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

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
Weight
Average: 370.3642
Monoisotopic: 370.117823722
Chemical Formula
C20H14N6O2
Synonyms
Not Available

Pharmacology

Indication

Not Available

Reduce drug development failure rates
Build, train, & validate machine-learning models
with evidence-based and structured datasets.
See how
Build, train, & validate predictive machine-learning models with structured datasets.
See how
Contraindications & Blackbox Warnings
Prevent Adverse Drug Events Today
Tap into our Clinical API for life-saving information on contraindications & blackbox warnings, population restrictions, harmful risks, & more.
Learn more
Avoid life-threatening adverse drug events with our Clinical API
Learn more
Pharmacodynamics

Not Available

Mechanism of action
TargetActionsOrganism
UMitogen-activated protein kinase 9Not AvailableHumans
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 outcomes
With structured adverse effects data, including: blackbox warnings, adverse reactions, warning & precautions, & incidence rates. View sample adverse effects data in our new Data Library!
See the data
Improve decision support & research outcomes with our structured adverse effects data.
See a data sample
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
PubChem Compound
22479942
PubChem Substance
99443491
ChemSpider
11413584
ChEMBL
CHEMBL1230051
ZINC
ZINC000020149009
PDBe Ligand
35F
PDB Entries
3e7o

Clinical Trials

Clinical Trials
PhaseStatusPurposeConditionsCount

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)10.51Chemaxon
pKa (Strongest Basic)1.9Chemaxon
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/MSsplash10-00di-3009000000-d93a02fa836ae43323bf
Predicted MS/MS Spectrum - 10V, Negative (Annotated)Predicted LC-MS/MSsplash10-014i-0009000000-970537dcc56375bad25b
Predicted MS/MS Spectrum - 20V, Positive (Annotated)Predicted LC-MS/MSsplash10-00di-0019000000-44bb9d40efdae16e0a02
Predicted MS/MS Spectrum - 20V, Negative (Annotated)Predicted LC-MS/MSsplash10-002f-7097000000-dcb57b8f355351d36ebd
Predicted MS/MS Spectrum - 40V, Positive (Annotated)Predicted LC-MS/MSsplash10-03mi-3039000000-35419d9bb46feaa80dac
Predicted MS/MS Spectrum - 40V, Negative (Annotated)Predicted LC-MS/MSsplash10-052e-9084000000-43261afefba385087641
Predicted 1H NMR Spectrum1D NMRNot Applicable
Predicted 13C NMR Spectrum1D NMRNot Applicable
Chromatographic Properties
Collision Cross Sections (CCS)
AdductCCS Value (Å2)Source typeSource
[M-H]-184.28552
predicted
DeepCCS 1.0 (2019)
[M+H]+186.64354
predicted
DeepCCS 1.0 (2019)
[M+Na]+193.70244
predicted
DeepCCS 1.0 (2019)

Targets

Build, predict & validate machine-learning models
Use our structured and evidence-based datasets to unlock new
insights and accelerate drug research.
Learn more
Use our structured and evidence-based datasets to unlock new insights and accelerate drug research.
Learn more
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
  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. [Article]

Drug created at September 15, 2010 21:18 / Updated at June 12, 2020 16:52