NAV

7-Nitroindazole-2-Carboxamidine

Identification

Generic Name
7-Nitroindazole-2-Carboxamidine
DrugBank Accession Number
DB03065
Background

Not Available

Type
Small Molecule
Groups
Experimental
Structure
3D
Similar Structures
Weight
Average: 205.1735
Monoisotopic: 205.059974493
Chemical Formula
C8H7N5O2
Synonyms
Not Available

Pharmacology

Indication

Not Available

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Contraindications & Blackbox Warnings
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Pharmacodynamics

Not Available

Mechanism of action
TargetActionsOrganism
UNitric oxide synthase, endothelialNot AvailableHumans
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
Chemical TaxonomyProvided by Classyfire
Description
This compound belongs to the class of organic compounds known as indazoles. These are compounds containing an indazole, which is structurally characterized by a pyrazole fused to a benzene.
Kingdom
Organic compounds
Super Class
Organoheterocyclic compounds
Class
Benzopyrazoles
Sub Class
Indazoles
Direct Parent
Indazoles
Alternative Parents
Nitroaromatic compounds / Benzenoids / Pyrazoles / Heteroaromatic compounds / Propargyl-type 1,3-dipolar organic compounds / Organic oxoazanium compounds / Carboximidamides / Azacyclic compounds / Organopnictogen compounds / Organic oxides
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Substituents
Allyl-type 1,3-dipolar organic compound / Aromatic heteropolycyclic compound / Azacycle / Azole / Benzenoid / Benzopyrazole / C-nitro compound / Carboximidamide / Heteroaromatic compound / Hydrocarbon derivative
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Molecular Framework
Aromatic heteropolycyclic compounds
External Descriptors
Not Available
Affected organisms
Not Available

Chemical Identifiers

UNII
Not Available
CAS number
Not Available
InChI Key
GFYAZUABYOOPCN-UHFFFAOYSA-N
InChI
InChI=1S/C8H7N5O2/c9-8(10)12-4-5-2-1-3-6(13(14)15)7(5)11-12/h1-4H,(H3,9,10)
IUPAC Name
7-nitro-2H-indazole-2-carboximidamide
SMILES
NC(=N)N1C=C2C=CC=C(C2=N1)[N+]([O-])=O

References

General References
Not Available
PubChem Compound
1894
PubChem Substance
46506294
ChemSpider
1822
ZINC
ZINC000003871238
PDBe Ligand
7I2
PDB Entries
1foj

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 Solubility0.622 mg/mLALOGPS
logP0.63ALOGPS
logP0.71Chemaxon
logS-2.5ALOGPS
pKa (Strongest Basic)7.62Chemaxon
Physiological Charge1Chemaxon
Hydrogen Acceptor Count5Chemaxon
Hydrogen Donor Count2Chemaxon
Polar Surface Area110.83 Å2Chemaxon
Rotatable Bond Count1Chemaxon
Refractivity73.3 m3·mol-1Chemaxon
Polarizability18.89 Å3Chemaxon
Number of Rings2Chemaxon
Bioavailability1Chemaxon
Rule of FiveYesChemaxon
Ghose FilterYesChemaxon
Veber's RuleNoChemaxon
MDDR-like RuleNoChemaxon
Predicted ADMET Features
PropertyValueProbability
Human Intestinal Absorption+0.9947
Blood Brain Barrier+0.9552
Caco-2 permeable-0.5168
P-glycoprotein substrateNon-substrate0.7414
P-glycoprotein inhibitor INon-inhibitor0.9431
P-glycoprotein inhibitor IINon-inhibitor0.8299
Renal organic cation transporterNon-inhibitor0.7667
CYP450 2C9 substrateNon-substrate0.8574
CYP450 2D6 substrateNon-substrate0.8245
CYP450 3A4 substrateNon-substrate0.6543
CYP450 1A2 substrateInhibitor0.8391
CYP450 2C9 inhibitorNon-inhibitor0.8603
CYP450 2D6 inhibitorNon-inhibitor0.9311
CYP450 2C19 inhibitorNon-inhibitor0.8702
CYP450 3A4 inhibitorNon-inhibitor0.641
CYP450 inhibitory promiscuityLow CYP Inhibitory Promiscuity0.8834
Ames testAMES toxic0.8838
CarcinogenicityNon-carcinogens0.8696
BiodegradationNot ready biodegradable0.9307
Rat acute toxicity2.5485 LD50, mol/kg Not applicable
hERG inhibition (predictor I)Weak inhibitor0.6321
hERG inhibition (predictor II)Non-inhibitor0.9274
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 GC-MS Spectrum - GC-MSPredicted GC-MSNot Available
Predicted MS/MS Spectrum - 10V, Positive (Annotated)Predicted LC-MS/MSNot Available
Predicted MS/MS Spectrum - 20V, Positive (Annotated)Predicted LC-MS/MSNot Available
Predicted MS/MS Spectrum - 40V, Positive (Annotated)Predicted LC-MS/MSNot Available
Predicted MS/MS Spectrum - 10V, Negative (Annotated)Predicted LC-MS/MSNot Available
Predicted MS/MS Spectrum - 20V, Negative (Annotated)Predicted LC-MS/MSNot Available
Predicted MS/MS Spectrum - 40V, Negative (Annotated)Predicted LC-MS/MSNot Available

Targets

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Details1. Nitric oxide synthase, endothelial
Kind
Protein
Organism
Humans
Pharmacological action
Unknown
General Function
Tetrahydrobiopterin binding
Specific Function
Produces nitric oxide (NO) which is implicated in vascular smooth muscle relaxation through a cGMP-mediated signal transduction pathway. NO mediates vascular endothelial growth factor (VEGF)-induce...
Gene Name
NOS3
Uniprot ID
P29474
Uniprot Name
Nitric oxide synthase, endothelial
Molecular Weight
133287.62 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 June 13, 2005 13:24 / Updated at June 12, 2020 16:52