5-Imino-4-(2-trifluoromethyl-phenylazo)-5H-pyrazol-3-ylamine

Identification

Generic Name
5-Imino-4-(2-trifluoromethyl-phenylazo)-5H-pyrazol-3-ylamine
DrugBank Accession Number
DB08671
Background

Not Available

Type
Small Molecule
Groups
Experimental
Structure
Weight
Average: 268.203
Monoisotopic: 268.068428738
Chemical Formula
C10H7F3N6
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
AXVCAYVDTZRQAC-UHFFFAOYSA-N
InChI
InChI=1S/C10H7F3N6/c11-10(12,13)5-3-1-2-4-6(5)16-17-7-8(14)18-19-9(7)15/h1-4,14-16H
IUPAC Name
4-{2-[2-(trifluoromethyl)phenyl]hydrazin-1-ylidene}-4,5-dihydro-3H-pyrazole-3,5-diimine
SMILES
FC(F)(F)C1=CC=CC=C1NN=C1C(=N)N=NC1=N

References

General References
Not Available
PubChem Compound
11840992
PubChem Substance
99445142
ChemSpider
34964309
BindingDB
17854
ZINC
ZINC000138025921
PDBe Ligand
U19

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 Solubility0.0113 mg/mLALOGPS
logP2.59ALOGPS
logP2.44Chemaxon
logS-4.4ALOGPS
pKa (Strongest Acidic)5.87Chemaxon
pKa (Strongest Basic)2.94Chemaxon
Physiological Charge-1Chemaxon
Hydrogen Acceptor Count6Chemaxon
Hydrogen Donor Count3Chemaxon
Polar Surface Area96.81 Å2Chemaxon
Rotatable Bond Count3Chemaxon
Refractivity83.28 m3·mol-1Chemaxon
Polarizability21.93 Å3Chemaxon
Number of Rings2Chemaxon
Bioavailability1Chemaxon
Rule of FiveYesChemaxon
Ghose FilterYesChemaxon
Veber's RuleNoChemaxon
MDDR-like RuleNoChemaxon
Predicted ADMET Features
PropertyValueProbability
Human Intestinal Absorption+0.9957
Blood Brain Barrier+0.887
Caco-2 permeable+0.5214
P-glycoprotein substrateNon-substrate0.6231
P-glycoprotein inhibitor INon-inhibitor0.7066
P-glycoprotein inhibitor IINon-inhibitor0.772
Renal organic cation transporterNon-inhibitor0.8127
CYP450 2C9 substrateNon-substrate0.8505
CYP450 2D6 substrateNon-substrate0.8392
CYP450 3A4 substrateNon-substrate0.6664
CYP450 1A2 substrateInhibitor0.6035
CYP450 2C9 inhibitorNon-inhibitor0.7951
CYP450 2D6 inhibitorNon-inhibitor0.8806
CYP450 2C19 inhibitorNon-inhibitor0.5791
CYP450 3A4 inhibitorNon-inhibitor0.7789
CYP450 inhibitory promiscuityLow CYP Inhibitory Promiscuity0.5267
Ames testAMES toxic0.5802
CarcinogenicityNon-carcinogens0.7187
BiodegradationNot ready biodegradable1.0
Rat acute toxicity2.9711 LD50, mol/kg Not applicable
hERG inhibition (predictor I)Weak inhibitor0.9624
hERG inhibition (predictor II)Non-inhibitor0.9132
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-c6c4e97810e508a36501
Predicted MS/MS Spectrum - 10V, Negative (Annotated)Predicted LC-MS/MSsplash10-014i-0090000000-be6853e719f11e09f1f4
Predicted MS/MS Spectrum - 20V, Negative (Annotated)Predicted LC-MS/MSsplash10-02t9-0190000000-c70edf8381d890e3100a
Predicted MS/MS Spectrum - 20V, Positive (Annotated)Predicted LC-MS/MSsplash10-014i-0190000000-3f854277d9795da2d082
Predicted MS/MS Spectrum - 40V, Positive (Annotated)Predicted LC-MS/MSsplash10-02t9-3950000000-70fb5b85011f2265149b
Predicted MS/MS Spectrum - 40V, Negative (Annotated)Predicted LC-MS/MSsplash10-03di-0900000000-de7a04a1469528ed0ed5
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