4-(4-fluoro-phenylazo)-5-imino-5H-pyrazol-3-ylamine

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
TargetActionsOrganism
UMethionine aminopeptidaseNot AvailableEscherichia 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
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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
PubChem Compound
11840989
PubChem Substance
99445138
ChemSpider
34964312
BindingDB
17857
ZINC
ZINC000138025689
PDBe Ligand
U13
PDB Entries
2gg3

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 Solubility0.0185 mg/mLALOGPS
logP1.48ALOGPS
logP1.71Chemaxon
logS-4.1ALOGPS
pKa (Strongest Acidic)7.28Chemaxon
pKa (Strongest Basic)3.07Chemaxon
Physiological Charge0Chemaxon
Hydrogen Acceptor Count6Chemaxon
Hydrogen Donor Count3Chemaxon
Polar Surface Area96.81 Å2Chemaxon
Rotatable Bond Count2Chemaxon
Refractivity77.53 m3·mol-1Chemaxon
Polarizability19.8 Å3Chemaxon
Number of Rings2Chemaxon
Bioavailability1Chemaxon
Rule of FiveYesChemaxon
Ghose FilterYesChemaxon
Veber's RuleNoChemaxon
MDDR-like RuleNoChemaxon
Predicted ADMET Features
PropertyValueProbability
Human Intestinal Absorption+0.9889
Blood Brain Barrier+0.8973
Caco-2 permeable+0.532
P-glycoprotein substrateNon-substrate0.6224
P-glycoprotein inhibitor INon-inhibitor0.7612
P-glycoprotein inhibitor IINon-inhibitor0.8944
Renal organic cation transporterNon-inhibitor0.7844
CYP450 2C9 substrateNon-substrate0.8727
CYP450 2D6 substrateNon-substrate0.8531
CYP450 3A4 substrateNon-substrate0.6641
CYP450 1A2 substrateInhibitor0.6044
CYP450 2C9 inhibitorNon-inhibitor0.7451
CYP450 2D6 inhibitorNon-inhibitor0.9179
CYP450 2C19 inhibitorNon-inhibitor0.6516
CYP450 3A4 inhibitorNon-inhibitor0.8221
CYP450 inhibitory promiscuityHigh CYP Inhibitory Promiscuity0.5373
Ames testAMES toxic0.663
CarcinogenicityNon-carcinogens0.6545
BiodegradationNot ready biodegradable1.0
Rat acute toxicity2.7870 LD50, mol/kg Not applicable
hERG inhibition (predictor I)Weak inhibitor0.9123
hERG inhibition (predictor II)Non-inhibitor0.9272
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/MSsplash10-014i-0090000000-65d8a303fe3dda846a54
Predicted MS/MS Spectrum - 10V, Negative (Annotated)Predicted LC-MS/MSsplash10-014i-0090000000-8f049e772ef8803a789d
Predicted MS/MS Spectrum - 20V, Positive (Annotated)Predicted LC-MS/MSsplash10-014i-0290000000-f9a70943e2c1454c96c6
Predicted MS/MS Spectrum - 20V, Negative (Annotated)Predicted LC-MS/MSsplash10-00kb-9000000000-f645ec63a4d6979bc64d
Predicted MS/MS Spectrum - 40V, Negative (Annotated)Predicted LC-MS/MSsplash10-03di-3900000000-b524687c601a92fd8cd7
Predicted MS/MS Spectrum - 40V, Positive (Annotated)Predicted LC-MS/MSsplash10-029l-6900000000-0081d6a3d1d4ee9b1f64
Predicted 1H NMR Spectrum1D NMRNot Applicable
Predicted 13C NMR Spectrum1D NMRNot Applicable
Chromatographic Properties
Collision Cross Sections (CCS)
Not Available

Targets

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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
  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 21:33 / Updated at June 12, 2020 16:52