NAV

3-(5-Amino-3-imino-3H-pyrazol-4-ylazo)-benzoic acid

Identification

Generic Name
3-(5-Amino-3-imino-3H-pyrazol-4-ylazo)-benzoic acid
DrugBank Accession Number
DB08668
Background

3-(5-amino-3-imino-3H-pyrazol-4-ylazo)-benzoic acid is a solid. This compound belongs to the aminobenzoic acid derivatives. These are benzoic acids (or derivatives thereof) containing an amine group attached to the benzene moiety. 3-(5-amino-3-imino-3H-pyrazol-4-ylazo)-benzoic acid targets the protein methionine aminopeptidase.

Type
Small Molecule
Groups
Experimental
Structure
3D
Similar Structures
Weight
Average: 244.214
Monoisotopic: 244.070873522
Chemical Formula
C10H8N6O2
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
MBYHOWWAJOLPNG-UHFFFAOYSA-N
InChI
InChI=1S/C10H8N6O2/c11-8-7(9(12)16-15-8)14-13-6-3-1-2-5(4-6)10(17)18/h1-4,11-13H,(H,17,18)
IUPAC Name
3-[2-(3,5-diimino-4,5-dihydro-3H-pyrazol-4-ylidene)hydrazin-1-yl]benzoic acid
SMILES
OC(=O)C1=CC(NN=C2C(=N)N=NC2=N)=CC=C1

References

General References
Not Available
PubChem Compound
11840990
PubChem Substance
99445139
ChemSpider
34964315
BindingDB
17860
ZINC
ZINC000138025793
PDBe Ligand
U14

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 Solubility0.0613 mg/mLALOGPS
logP0.45ALOGPS
logP0.93Chemaxon
logS-3.6ALOGPS
pKa (Strongest Acidic)4.84Chemaxon
pKa (Strongest Basic)3.36Chemaxon
Physiological Charge0Chemaxon
Hydrogen Acceptor Count8Chemaxon
Hydrogen Donor Count4Chemaxon
Polar Surface Area134.11 Å2Chemaxon
Rotatable Bond Count3Chemaxon
Refractivity84.57 m3·mol-1Chemaxon
Polarizability22.67 Å3Chemaxon
Number of Rings2Chemaxon
Bioavailability1Chemaxon
Rule of FiveYesChemaxon
Ghose FilterYesChemaxon
Veber's RuleNoChemaxon
MDDR-like RuleNoChemaxon
Predicted ADMET Features
PropertyValueProbability
Human Intestinal Absorption+0.9774
Blood Brain Barrier+0.7388
Caco-2 permeable-0.5377
P-glycoprotein substrateNon-substrate0.6462
P-glycoprotein inhibitor INon-inhibitor0.9117
P-glycoprotein inhibitor IINon-inhibitor0.9507
Renal organic cation transporterNon-inhibitor0.8729
CYP450 2C9 substrateNon-substrate0.8091
CYP450 2D6 substrateNon-substrate0.8438
CYP450 3A4 substrateNon-substrate0.7317
CYP450 1A2 substrateInhibitor0.5354
CYP450 2C9 inhibitorNon-inhibitor0.8094
CYP450 2D6 inhibitorNon-inhibitor0.9097
CYP450 2C19 inhibitorNon-inhibitor0.7427
CYP450 3A4 inhibitorNon-inhibitor0.8648
CYP450 inhibitory promiscuityLow CYP Inhibitory Promiscuity0.8512
Ames testAMES toxic0.5905
CarcinogenicityNon-carcinogens0.7063
BiodegradationNot ready biodegradable0.9917
Rat acute toxicity2.4494 LD50, mol/kg Not applicable
hERG inhibition (predictor I)Weak inhibitor0.9501
hERG inhibition (predictor II)Non-inhibitor0.9715
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/MSsplash10-0002-0090000000-6f6cd53ed1d15a996819
Predicted MS/MS Spectrum - 10V, Negative (Annotated)Predicted LC-MS/MSsplash10-0007-0590000000-d81e68c994e1ef35f3ef
Predicted MS/MS Spectrum - 20V, Positive (Annotated)Predicted LC-MS/MSsplash10-0002-0290000000-aac44a43b23f3ec2089c
Predicted MS/MS Spectrum - 20V, Negative (Annotated)Predicted LC-MS/MSsplash10-0005-6930000000-f9741332c66074846593
Predicted MS/MS Spectrum - 40V, Positive (Annotated)Predicted LC-MS/MSsplash10-090c-2900000000-578f800f771c8b074edb
Predicted MS/MS Spectrum - 40V, Negative (Annotated)Predicted LC-MS/MSsplash10-000i-0900000000-4325301d83bf2c6a7f1e
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