4-(4-fluoro-phenylazo)-5-imino-5H-pyrazol-3-ylamine
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Identification
- Generic Name
- 4-(4-fluoro-phenylazo)-5-imino-5H-pyrazol-3-ylamine
- DrugBank Accession Number
- DB08667
- Background
4-(4-fluoro-phenylazo)-5-imino-5H-pyrazol-3-ylamine is a solid. This compound belongs to the fluorobenzenes. These are compounds containing one or more fluorine atoms attached to a benzene ring. This substance targets the protein methionine aminopeptidase.
- Type
- Small Molecule
- Groups
- Experimental
- Structure
- Weight
- Average: 218.195
Monoisotopic: 218.071622412 - Chemical Formula
- C9H7FN6
- 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
- Classification
- Not classified
- Affected organisms
- Not Available
Chemical Identifiers
- UNII
- Not Available
- CAS number
- Not Available
- InChI Key
- XCDRRKZJZOYQRS-UHFFFAOYSA-N
- InChI
- InChI=1S/C9H7FN6/c10-5-1-3-6(4-2-5)13-14-7-8(11)15-16-9(7)12/h1-4,11-13H
- IUPAC Name
- 4-[2-(4-fluorophenyl)hydrazin-1-ylidene]-4,5-dihydro-3H-pyrazole-3,5-diimine
- SMILES
- FC1=CC=C(NN=C2C(=N)N=NC2=N)C=C1
References
- General References
- Not Available
- External Links
- PDB Entries
- 2gg3
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 0.0185 mg/mL ALOGPS logP 1.48 ALOGPS logP 1.71 Chemaxon logS -4.1 ALOGPS pKa (Strongest Acidic) 7.28 Chemaxon pKa (Strongest Basic) 3.07 Chemaxon Physiological Charge 0 Chemaxon Hydrogen Acceptor Count 6 Chemaxon Hydrogen Donor Count 3 Chemaxon Polar Surface Area 96.81 Å2 Chemaxon Rotatable Bond Count 2 Chemaxon Refractivity 77.53 m3·mol-1 Chemaxon Polarizability 19.8 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 + 0.9889 Blood Brain Barrier + 0.8973 Caco-2 permeable + 0.532 P-glycoprotein substrate Non-substrate 0.6224 P-glycoprotein inhibitor I Non-inhibitor 0.7612 P-glycoprotein inhibitor II Non-inhibitor 0.8944 Renal organic cation transporter Non-inhibitor 0.7844 CYP450 2C9 substrate Non-substrate 0.8727 CYP450 2D6 substrate Non-substrate 0.8531 CYP450 3A4 substrate Non-substrate 0.6641 CYP450 1A2 substrate Inhibitor 0.6044 CYP450 2C9 inhibitor Non-inhibitor 0.7451 CYP450 2D6 inhibitor Non-inhibitor 0.9179 CYP450 2C19 inhibitor Non-inhibitor 0.6516 CYP450 3A4 inhibitor Non-inhibitor 0.8221 CYP450 inhibitory promiscuity High CYP Inhibitory Promiscuity 0.5373 Ames test AMES toxic 0.663 Carcinogenicity Non-carcinogens 0.6545 Biodegradation Not ready biodegradable 1.0 Rat acute toxicity 2.7870 LD50, mol/kg Not applicable hERG inhibition (predictor I) Weak inhibitor 0.9123 hERG inhibition (predictor II) Non-inhibitor 0.9272
Spectra
- Mass Spec (NIST)
- Not Available
- Spectra
Spectrum Spectrum Type Splash Key Predicted MS/MS Spectrum - 10V, Positive (Annotated) Predicted LC-MS/MS splash10-014i-0090000000-65d8a303fe3dda846a54 Predicted MS/MS Spectrum - 10V, Negative (Annotated) Predicted LC-MS/MS splash10-014i-0090000000-8f049e772ef8803a789d Predicted MS/MS Spectrum - 20V, Positive (Annotated) Predicted LC-MS/MS splash10-014i-0290000000-f9a70943e2c1454c96c6 Predicted MS/MS Spectrum - 20V, Negative (Annotated) Predicted LC-MS/MS splash10-00kb-9000000000-f645ec63a4d6979bc64d Predicted MS/MS Spectrum - 40V, Negative (Annotated) Predicted LC-MS/MS splash10-03di-3900000000-b524687c601a92fd8cd7 Predicted MS/MS Spectrum - 40V, Positive (Annotated) Predicted LC-MS/MS splash10-029l-6900000000-0081d6a3d1d4ee9b1f64 Predicted 1H NMR Spectrum 1D NMR Not Applicable Predicted 13C NMR Spectrum 1D NMR Not Applicable - Chromatographic Properties
Collision Cross Sections (CCS)
Not Available
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 21:33 / Updated at June 12, 2020 16:52