NAV

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

Identification

Generic Name
5-imino-4-(3-trifluoromethyl-phenylazo)-5H-pyrazol-3-ylamine
DrugBank Accession Number
DB08666
Background

5-imino-4-(3-trifluoromethyl-phenylazo)-5H-pyrazol-3-ylamine is a solid. This compound belongs to the benzene and substituted derivatives. These are aromatic compounds containing at least one benzene ring. This drug targets the protein methionine aminopeptidase.

Type
Small Molecule
Groups
Experimental
Structure
3D
Similar Structures
Weight
Average: 268.203
Monoisotopic: 268.068428738
Chemical Formula
C10H7F3N6
Synonyms
Not Available
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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
UWZUKULUSUBUOU-UHFFFAOYSA-N
InChI
InChI=1S/C10H7F3N6/c11-10(12,13)5-2-1-3-6(4-5)16-17-7-8(14)18-19-9(7)15/h1-4,14-16H
IUPAC Name
4-{2-[3-(trifluoromethyl)phenyl]hydrazin-1-ylidene}-4,5-dihydro-3H-pyrazole-3,5-diimine
SMILES
FC(F)(F)C1=CC(NN=C2C(=N)N=NC2=N)=CC=C1

References

General References
Not Available
PubChem Compound
11840988
PubChem Substance
99445137
ChemSpider
34964308
BindingDB
17853
ZINC
ZINC000138025575
PDBe Ligand
U12
PDB Entries
2gg2

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 Solubility0.0116 mg/mLALOGPS
logP2.61ALOGPS
logP2.44Chemaxon
logS-4.4ALOGPS
pKa (Strongest Acidic)6.81Chemaxon
pKa (Strongest Basic)2.73Chemaxon
Physiological Charge-1Chemaxon
Hydrogen Acceptor Count6Chemaxon
Hydrogen Donor Count3Chemaxon
Polar Surface Area96.81 Å2Chemaxon
Rotatable Bond Count3Chemaxon
Refractivity83.28 m3·mol-1Chemaxon
Polarizability22.11 Å3Chemaxon
Number of Rings2Chemaxon
Bioavailability1Chemaxon
Rule of FiveYesChemaxon
Ghose FilterYesChemaxon
Veber's RuleNoChemaxon
MDDR-like RuleNoChemaxon
Predicted ADMET Features
PropertyValueProbability
Human Intestinal Absorption+0.9966
Blood Brain Barrier+0.8861
Caco-2 permeable+0.5091
P-glycoprotein substrateNon-substrate0.6419
P-glycoprotein inhibitor INon-inhibitor0.7299
P-glycoprotein inhibitor IINon-inhibitor0.7498
Renal organic cation transporterNon-inhibitor0.8118
CYP450 2C9 substrateNon-substrate0.8599
CYP450 2D6 substrateNon-substrate0.8359
CYP450 3A4 substrateNon-substrate0.6656
CYP450 1A2 substrateInhibitor0.5628
CYP450 2C9 inhibitorNon-inhibitor0.7805
CYP450 2D6 inhibitorNon-inhibitor0.8982
CYP450 2C19 inhibitorNon-inhibitor0.6289
CYP450 3A4 inhibitorNon-inhibitor0.8109
CYP450 inhibitory promiscuityLow CYP Inhibitory Promiscuity0.6064
Ames testAMES toxic0.5665
CarcinogenicityNon-carcinogens0.7031
BiodegradationNot ready biodegradable1.0
Rat acute toxicity2.9598 LD50, mol/kg Not applicable
hERG inhibition (predictor I)Weak inhibitor0.9489
hERG inhibition (predictor II)Non-inhibitor0.9185
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-0090000000-6750f4fe755b9bdb8e3f
Predicted MS/MS Spectrum - 10V, Negative (Annotated)Predicted LC-MS/MSsplash10-014i-0090000000-df0807181c5a479e037a
Predicted MS/MS Spectrum - 20V, Positive (Annotated)Predicted LC-MS/MSsplash10-014j-0190000000-6b517872967610a8e01e
Predicted MS/MS Spectrum - 20V, Negative (Annotated)Predicted LC-MS/MSsplash10-02t9-1190000000-8aa2580f05abc6476fbe
Predicted MS/MS Spectrum - 40V, Positive (Annotated)Predicted LC-MS/MSsplash10-03y0-5970000000-b3f727e000a60493cd4f
Predicted MS/MS Spectrum - 40V, Negative (Annotated)Predicted LC-MS/MSsplash10-03di-0900000000-19787b9e371b5ade7b5f
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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Details1. Methionine 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
  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