5-bromo-N-(3-chloro-2-(4-(prop-2-ynyl)piperazin-1-yl)phenyl)furan-2-carboxamide
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Identification
- Generic Name
- 5-bromo-N-(3-chloro-2-(4-(prop-2-ynyl)piperazin-1-yl)phenyl)furan-2-carboxamide
- DrugBank Accession Number
- DB08021
- Background
Not Available
- Type
- Small Molecule
- Groups
- Experimental
- Structure
- Weight
- Average: 422.703
Monoisotopic: 421.019267157 - Chemical Formula
- C18H17BrClN3O2
- Synonyms
- Not Available
Pharmacology
- Indication
Not Available
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- Pharmacodynamics
Not Available
- Mechanism of action
Target Actions Organism UMitogen-activated protein kinase 10 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. View sample adverse effects data in our new Data Library!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
- Phenylpiperazines / N-arylpiperazines / Dialkylarylamines / Furoic acid and derivatives / 2-heteroaryl carboxamides / Aniline and substituted anilines / Chlorobenzenes / N-alkylpiperazines / Aryl chlorides / Aryl bromides show 13 more
- Substituents
- 1,4-diazinane / 2-furanilide / 2-heteroaryl carboxamide / Acetylide / Amine / Amino acid or derivatives / Aniline or substituted anilines / Aromatic heteromonocyclic compound / Aryl bromide / Aryl chloride show 30 more
- Molecular Framework
- Aromatic heteromonocyclic compounds
- External Descriptors
- Not Available
- Affected organisms
- Not Available
Chemical Identifiers
- UNII
- Not Available
- CAS number
- Not Available
- InChI Key
- MEFJFXHHHNDHEN-UHFFFAOYSA-N
- InChI
- InChI=1S/C18H17BrClN3O2/c1-2-8-22-9-11-23(12-10-22)17-13(20)4-3-5-14(17)21-18(24)15-6-7-16(19)25-15/h1,3-7H,8-12H2,(H,21,24)
- IUPAC Name
- 5-bromo-N-{3-chloro-2-[4-(prop-2-yn-1-yl)piperazin-1-yl]phenyl}furan-2-carboxamide
- SMILES
- ClC1=C(N2CCN(CC#C)CC2)C(NC(=O)C2=CC=C(Br)O2)=CC=C1
References
- General References
- Not Available
- External Links
- PubChem Compound
- 44224261
- PubChem Substance
- 99444492
- ChemSpider
- 25059019
- BindingDB
- 32460
- ChEMBL
- CHEMBL1233749
- ZINC
- ZINC000039258074
- PDBe Ligand
- JK3
- PDB Entries
- 3fv8
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 0.0688 mg/mL ALOGPS logP 3.5 ALOGPS logP 3.38 Chemaxon logS -3.8 ALOGPS pKa (Strongest Acidic) 13.22 Chemaxon pKa (Strongest Basic) 5.95 Chemaxon Physiological Charge 0 Chemaxon Hydrogen Acceptor Count 3 Chemaxon Hydrogen Donor Count 1 Chemaxon Polar Surface Area 48.72 Å2 Chemaxon Rotatable Bond Count 4 Chemaxon Refractivity 104.25 m3·mol-1 Chemaxon Polarizability 39.23 Å3 Chemaxon Number of Rings 3 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 + 0.9788 Blood Brain Barrier + 0.9815 Caco-2 permeable - 0.5958 P-glycoprotein substrate Substrate 0.5865 P-glycoprotein inhibitor I Inhibitor 0.806 P-glycoprotein inhibitor II Inhibitor 0.9057 Renal organic cation transporter Inhibitor 0.5 CYP450 2C9 substrate Non-substrate 0.8417 CYP450 2D6 substrate Non-substrate 0.7355 CYP450 3A4 substrate Substrate 0.6734 CYP450 1A2 substrate Inhibitor 0.7813 CYP450 2C9 inhibitor Inhibitor 0.8251 CYP450 2D6 inhibitor Non-inhibitor 0.6288 CYP450 2C19 inhibitor Inhibitor 0.9056 CYP450 3A4 inhibitor Inhibitor 0.5768 CYP450 inhibitory promiscuity High CYP Inhibitory Promiscuity 0.9812 Ames test Non AMES toxic 0.707 Carcinogenicity Non-carcinogens 0.8628 Biodegradation Not ready biodegradable 1.0 Rat acute toxicity 2.7387 LD50, mol/kg Not applicable hERG inhibition (predictor I) Weak inhibitor 0.7869 hERG inhibition (predictor II) Inhibitor 0.8596
Spectra
- Mass Spec (NIST)
- Not Available
- Spectra
Spectrum Spectrum Type Splash Key Predicted MS/MS Spectrum - 10V, Positive (Annotated) Predicted LC-MS/MS splash10-00di-0020900000-7f51f51030883988fd62 Predicted MS/MS Spectrum - 20V, Positive (Annotated) Predicted LC-MS/MS splash10-00di-0015900000-d4407206a114d5ad3d5f Predicted MS/MS Spectrum - 10V, Negative (Annotated) Predicted LC-MS/MS splash10-00di-6140900000-a5b30c19707e12db6c0b Predicted MS/MS Spectrum - 20V, Negative (Annotated) Predicted LC-MS/MS splash10-001l-9244200000-94a020b7bdcd22d28deb Predicted MS/MS Spectrum - 40V, Positive (Annotated) Predicted LC-MS/MS splash10-0wmi-0429300000-30aa46c3486e5815705c Predicted MS/MS Spectrum - 40V, Negative (Annotated) Predicted LC-MS/MS splash10-003i-9084200000-7e1c95b9ce8eeaf19c72 Predicted 1H NMR Spectrum 1D NMR Not Applicable Predicted 13C NMR Spectrum 1D NMR Not Applicable - Chromatographic Properties
Collision Cross Sections (CCS)
Adduct CCS Value (Å2) Source type Source [M-H]- 182.70876 predictedDeepCCS 1.0 (2019) [M+H]+ 185.06676 predictedDeepCCS 1.0 (2019) [M+Na]+ 192.13652 predictedDeepCCS 1.0 (2019)
Targets
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1. DetailsMitogen-activated protein kinase 10
- Kind
- Protein
- Organism
- Humans
- Pharmacological action
- Unknown
- General Function
- Map kinase kinase activity
- Specific Function
- Serine/threonine-protein kinase involved in various processes such as neuronal proliferation, differentiation, migration and programmed cell death. Extracellular stimuli such as proinflammatory cyt...
- Gene Name
- MAPK10
- Uniprot ID
- P53779
- Uniprot Name
- Mitogen-activated protein kinase 10
- Molecular Weight
- 52585.015 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 21:27 / Updated at June 12, 2020 16:52