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Identification
Name5-Nitroindazole
Accession NumberDB04534  (EXPT00255)
TypeSmall Molecule
GroupsExperimental
DescriptionNot Available
Structure
Thumb
SynonymsNot Available
SaltsNot Available
Brand namesNot Available
Brand mixturesNot Available
CategoriesNot Available
CAS numberNot Available
WeightAverage: 162.1256
Monoisotopic: 162.030351387
Chemical FormulaC7H4N3O2
InChI KeyNot Available
InChI
IUPAC Name
5-nitroindazole
SMILES
[O-][N+](=O)c1ccc2nncc2c1
Mass SpecNot Available
Taxonomy
KingdomNot Available
SuperclassNot Available
ClassNot Available
SubclassNot Available
Direct parentNot Available
Alternative parentsNot Available
SubstituentsNot Available
Classification descriptionNot Available
Pharmacology
IndicationNot Available
PharmacodynamicsNot Available
Mechanism of actionNot Available
AbsorptionNot Available
Volume of distributionNot Available
Protein bindingNot Available
Metabolism
Route of eliminationNot Available
Half lifeNot Available
ClearanceNot Available
ToxicityNot Available
Affected organismsNot Available
PathwaysNot Available
SNP Mediated EffectsNot Available
SNP Mediated Adverse Drug ReactionsNot Available
ADMET
Predicted ADMET features
Property Value Probability
Human Intestinal Absorption + 0.9945
Blood Brain Barrier + 0.9808
Caco-2 permeable + 0.5264
P-glycoprotein substrate Non-substrate 0.8919
P-glycoprotein inhibitor I Non-inhibitor 0.9317
P-glycoprotein inhibitor II Non-inhibitor 0.7965
Renal organic cation transporter Non-inhibitor 0.8475
CYP450 2C9 substrate Non-substrate 0.8474
CYP450 2D6 substrate Non-substrate 0.8439
CYP450 3A4 substrate Non-substrate 0.572
CYP450 1A2 substrate Inhibitor 0.9275
CYP450 2C9 substrate Non-inhibitor 0.9004
CYP450 2D6 substrate Non-inhibitor 0.8125
CYP450 2C19 substrate Inhibitor 0.5076
CYP450 3A4 substrate Non-inhibitor 0.8309
CYP450 inhibitory promiscuity High CYP Inhibitory Promiscuity 0.6403
Ames test AMES toxic 0.9212
Carcinogenicity Non-carcinogens 0.7186
Biodegradation Not ready biodegradable 0.9902
Rat acute toxicity 2.7316 LD50, mol/kg Not applicable
hERG inhibition (predictor I) Weak inhibitor 0.7181
hERG inhibition (predictor II) Non-inhibitor 0.9247
Pharmacoeconomics
ManufacturersNot Available
PackagersNot Available
Dosage formsNot Available
PricesNot Available
PatentsNot Available
Properties
Statesolid
Experimental PropertiesNot Available
Predicted Properties
PropertyValueSource
Water Solubility4.76ALOGPS
logP1.9ALOGPS
logP0.76ChemAxon
logS-1.5ALOGPS
pKa (Strongest Basic)1.03ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count4ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area71.6 Å2ChemAxon
Rotatable Bond Count1ChemAxon
Refractivity42.82 m3·mol-1ChemAxon
Polarizability14.09 Å3ChemAxon
Number of Rings2ChemAxon
Bioavailability1ChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Spectra
SpectraNot Available
References
Synthesis ReferenceNot Available
General ReferenceNot Available
External Links
ResourceLink
PubChem Compound21501
PubChem Substance46505588
HET5NI
ATC CodesNot Available
AHFS CodesNot Available
PDB Entries
FDA labelNot Available
MSDSNot Available
Interactions
Drug InteractionsNot Available
Food InteractionsNot Available

Targets

1. Nitric oxide synthase, inducible

Kind: protein

Organism: Human

Pharmacological action: unknown

Components

Name UniProt ID Details
Nitric oxide synthase, inducible P35228 Details

References:

  1. Overington JP, Al-Lazikani B, Hopkins AL: How many drug targets are there? Nat Rev Drug Discov. 2006 Dec;5(12):993-6. Pubmed
  2. Imming P, Sinning C, Meyer A: Drugs, their targets and the nature and number of drug targets. Nat Rev Drug Discov. 2006 Oct;5(10):821-34. Pubmed
  3. 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

2. Nitric oxide synthase, endothelial

Kind: protein

Organism: Human

Pharmacological action: unknown

Components

Name UniProt ID Details
Nitric oxide synthase, endothelial P29474 Details

References:

  1. Overington JP, Al-Lazikani B, Hopkins AL: How many drug targets are there? Nat Rev Drug Discov. 2006 Dec;5(12):993-6. Pubmed
  2. Imming P, Sinning C, Meyer A: Drugs, their targets and the nature and number of drug targets. Nat Rev Drug Discov. 2006 Oct;5(10):821-34. Pubmed

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Drug created on June 13, 2005 07:24 / Updated on September 16, 2013 17:25