7-Nitroindazole-2-Carboxamidine

Identification

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Name
7-Nitroindazole-2-Carboxamidine
Accession Number
DB03065  (EXPT00312)
Type
Small Molecule
Groups
Experimental
Description
Not Available
Structure
Thumb
Synonyms
Not Available
Categories
Not Available
UNII
Not Available
CAS number
Not Available
Weight
Average: 205.1735
Monoisotopic: 205.059974493
Chemical Formula
C8H7N5O2
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

Pharmacology

Indication
Not Available
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
Toxicity
Not Available
Affected organisms
Not Available
Pathways
Not Available
Pharmacogenomic Effects/ADRs
Not Available

Interactions

Drug Interactions
Not Available
Food Interactions
Not Available

References

General References
Not Available
External Links
PubChem Compound
1894
PubChem Substance
46506294
ChemSpider
1822
HET
7I2
PDB Entries
1foj

Clinical Trials

Clinical Trials
Not Available

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)8.66ChemAxon
Physiological Charge1ChemAxon
Hydrogen Acceptor Count5ChemAxon
Hydrogen Donor Count2ChemAxon
Polar Surface Area113.51 Å2ChemAxon
Rotatable Bond Count1ChemAxon
Refractivity74.3 m3·mol-1ChemAxon
Polarizability18.83 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

Taxonomy

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
show 2 more
Substituents
Benzopyrazole / Indazole / Nitroaromatic compound / Benzenoid / Azole / Pyrazole / Heteroaromatic compound / C-nitro compound / Organic nitro compound / Organic 1,3-dipolar compound
show 13 more
Molecular Framework
Aromatic heteropolycyclic compounds
External Descriptors
Not Available

Targets

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. [PubMed:10592235]

Drug created on June 13, 2005 07:24 / Updated on June 04, 2019 05:44