5-(2-chlorophenyl)furan-2-carbohydrazide
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Identification
- Generic Name
- 5-(2-chlorophenyl)furan-2-carbohydrazide
- DrugBank Accession Number
- DB08757
- Background
Not Available
- Type
- Small Molecule
- Groups
- Experimental
- Structure
- Weight
- Average: 236.654
Monoisotopic: 236.035255249 - Chemical Formula
- C11H9ClN2O2
- Synonyms
- Not Available
Pharmacology
- Indication
Not Available
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- Pharmacodynamics
Not Available
- Mechanism of action
Target Actions Organism UMethionine aminopeptidase Not Available Escherichia coli (strain K12) - 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 furoic acid and derivatives. These are aromatic heterocyclic compounds containing a furan ring, which carries a carboxyl group or a derivative thereof.
- Kingdom
- Organic compounds
- Super Class
- Organoheterocyclic compounds
- Class
- Furans
- Sub Class
- Furoic acid and derivatives
- Direct Parent
- Furoic acid and derivatives
- Alternative Parents
- Chlorobenzenes / Aryl chlorides / Heteroaromatic compounds / Carboxylic acid hydrazides / Oxacyclic compounds / Organopnictogen compounds / Organooxygen compounds / Organonitrogen compounds / Organochlorides / Organic oxides show 1 more
- Substituents
- Aromatic heteromonocyclic compound / Aryl chloride / Aryl halide / Benzenoid / Carboxylic acid derivative / Carboxylic acid hydrazide / Chlorobenzene / Furoic acid or derivatives / Halobenzene / Heteroaromatic compound show 11 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
- XQMRHWSGTVEDFG-UHFFFAOYSA-N
- InChI
- InChI=1S/C11H9ClN2O2/c12-8-4-2-1-3-7(8)9-5-6-10(16-9)11(15)14-13/h1-6H,13H2,(H,14,15)
- IUPAC Name
- 5-(2-chlorophenyl)furan-2-carbohydrazide
- SMILES
- NNC(=O)C1=CC=C(O1)C1=CC=CC=C1Cl
References
- General References
- Not Available
- External Links
- PubChem Compound
- 4697633
- PubChem Substance
- 99445228
- ChemSpider
- 3885185
- BindingDB
- 50175425
- ChEMBL
- CHEMBL200849
- ZINC
- ZINC000004387691
- PDBe Ligand
- YE6
- PDB Entries
- 2p99 / 2p9a
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 0.0769 mg/mL ALOGPS logP 2.33 ALOGPS logP 1.76 Chemaxon logS -3.5 ALOGPS pKa (Strongest Acidic) 11.31 Chemaxon pKa (Strongest Basic) 2.57 Chemaxon Physiological Charge 0 Chemaxon Hydrogen Acceptor Count 2 Chemaxon Hydrogen Donor Count 2 Chemaxon Polar Surface Area 68.26 Å2 Chemaxon Rotatable Bond Count 2 Chemaxon Refractivity 61.83 m3·mol-1 Chemaxon Polarizability 23.05 Å3 Chemaxon Number of Rings 2 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 + 0.9782 Caco-2 permeable + 0.5075 P-glycoprotein substrate Non-substrate 0.8802 P-glycoprotein inhibitor I Non-inhibitor 0.8874 P-glycoprotein inhibitor II Non-inhibitor 0.9347 Renal organic cation transporter Non-inhibitor 0.9044 CYP450 2C9 substrate Non-substrate 0.8661 CYP450 2D6 substrate Non-substrate 0.8522 CYP450 3A4 substrate Non-substrate 0.6127 CYP450 1A2 substrate Inhibitor 0.7691 CYP450 2C9 inhibitor Non-inhibitor 0.8133 CYP450 2D6 inhibitor Non-inhibitor 0.9155 CYP450 2C19 inhibitor Inhibitor 0.5465 CYP450 3A4 inhibitor Non-inhibitor 0.8662 CYP450 inhibitory promiscuity High CYP Inhibitory Promiscuity 0.5542 Ames test AMES toxic 0.5222 Carcinogenicity Non-carcinogens 0.5671 Biodegradation Not ready biodegradable 0.995 Rat acute toxicity 2.3952 LD50, mol/kg Not applicable hERG inhibition (predictor I) Weak inhibitor 0.9895 hERG inhibition (predictor II) Non-inhibitor 0.8592
Spectra
- Mass Spec (NIST)
- Not Available
- Spectra
Spectrum Spectrum Type Splash Key Predicted GC-MS Spectrum - GC-MS Predicted GC-MS splash10-0pba-1970000000-7f6aa2418937d0e5f21d Predicted MS/MS Spectrum - 10V, Positive (Annotated) Predicted LC-MS/MS splash10-000i-0090000000-ef14666d71bb04b12bb8 Predicted MS/MS Spectrum - 10V, Negative (Annotated) Predicted LC-MS/MS splash10-004i-4920000000-316792215e8a68a3afcb Predicted MS/MS Spectrum - 20V, Positive (Annotated) Predicted LC-MS/MS splash10-0a4i-1090000000-5244e35304ff833315da Predicted MS/MS Spectrum - 20V, Negative (Annotated) Predicted LC-MS/MS splash10-003r-7910000000-48570987871848064b60 Predicted MS/MS Spectrum - 40V, Positive (Annotated) Predicted LC-MS/MS splash10-0gw1-0910000000-39697fe26ffa59559e2e Predicted MS/MS Spectrum - 40V, Negative (Annotated) Predicted LC-MS/MS splash10-001i-8900000000-86c1d89dea328d350247 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]- 145.06566 predictedDeepCCS 1.0 (2019) [M+H]+ 147.46123 predictedDeepCCS 1.0 (2019) [M+Na]+ 153.37373 predictedDeepCCS 1.0 (2019)
Targets
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1. DetailsMethionine aminopeptidase
- Kind
- Protein
- Organism
- Escherichia coli (strain K12)
- Pharmacological action
- Unknown
- General Function
- Metalloaminopeptidase activity
- Specific Function
- Removes the N-terminal methionine from nascent proteins. The N-terminal methionine is often cleaved when the second residue in the primary sequence is small and uncharged (Met-Ala-, Cys, Gly, Pro, ...
- Gene Name
- map
- Uniprot ID
- P0AE18
- Uniprot Name
- Methionine aminopeptidase
- Molecular Weight
- 29330.585 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 21:34 / Updated at June 12, 2020 16:52