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Identification
Name(2E)-1-[(6-chloropyridin-3-yl)methyl]-N-nitroimidazolidin-2-imine
Accession NumberDB07980
TypeSmall Molecule
GroupsExperimental
DescriptionNot Available
Structure
Thumb
SynonymsNot Available
Prescription ProductsNot Available
Generic Prescription ProductsNot Available
Over the Counter ProductsNot Available
International BrandsNot Available
Brand mixturesNot Available
SaltsNot Available
CategoriesNot Available
CAS numberNot Available
WeightAverage: 255.661
Monoisotopic: 255.052302296
Chemical FormulaC9H10ClN5O2
InChI KeyYWTYJOPNNQFBPC-UHFFFAOYSA-N
InChI
InChI=1S/C9H10ClN5O2/c10-8-2-1-7(5-12-8)6-14-4-3-11-9(14)13-15(16)17/h1-2,5H,3-4,6H2,(H,11,13)
IUPAC Name
2-chloro-5-{[2-(nitroamino)-4,5-dihydro-1H-imidazol-1-yl]methyl}pyridine
SMILES
[O-][N+](=O)\N=C1/NCCN1CC1=CN=C(Cl)C=C1
Taxonomy
DescriptionThis compound belongs to the class of organic compounds known as pyridines and derivatives. These are compounds containing a pyridine ring, which is a six-member aromatic heterocycle which consists of one nitrogen atom and five carbon atoms.
KingdomOrganic compounds
Super ClassOrganoheterocyclic compounds
ClassPyridines and derivatives
Sub ClassNot Available
Direct ParentPyridines and derivatives
Alternative Parents
Substituents
  • Pyridine
  • Aryl halide
  • Aryl chloride
  • Heteroaromatic compound
  • Imidazolidine
  • Organic nitro compound
  • Tertiary amine
  • Nitrosimine
  • Guanidine
  • Azacycle
  • Organic 1,3-dipolar compound
  • Allyl-type 1,3-dipolar organic compound
  • Hydrocarbon derivative
  • Organic salt
  • Organonitrogen compound
  • Organochloride
  • Organohalogen compound
  • Amine
  • Organic cation
  • Aromatic heteromonocyclic compound
Molecular FrameworkAromatic heteromonocyclic compounds
External Descriptors
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
PropertyValueProbability
Human Intestinal Absorption+0.9954
Blood Brain Barrier+0.7566
Caco-2 permeable+0.7224
P-glycoprotein substrateNon-substrate0.5188
P-glycoprotein inhibitor INon-inhibitor0.8331
P-glycoprotein inhibitor IINon-inhibitor0.7222
Renal organic cation transporterInhibitor0.6347
CYP450 2C9 substrateNon-substrate0.8994
CYP450 2D6 substrateNon-substrate0.7921
CYP450 3A4 substrateNon-substrate0.5269
CYP450 1A2 substrateNon-inhibitor0.6
CYP450 2C9 substrateNon-inhibitor0.8356
CYP450 2D6 substrateNon-inhibitor0.8558
CYP450 2C19 substrateNon-inhibitor0.64
CYP450 3A4 substrateNon-inhibitor0.9
CYP450 inhibitory promiscuityLow CYP Inhibitory Promiscuity0.8519
Ames testAMES toxic0.7222
CarcinogenicityNon-carcinogens0.8486
BiodegradationNot ready biodegradable0.7947
Rat acute toxicity2.4718 LD50, mol/kg Not applicable
hERG inhibition (predictor I)Strong inhibitor0.9728
hERG inhibition (predictor II)Non-inhibitor0.5307
Pharmacoeconomics
ManufacturersNot Available
PackagersNot Available
Dosage formsNot Available
PricesNot Available
PatentsNot Available
Properties
StateSolid
Experimental PropertiesNot Available
Predicted Properties
PropertyValueSource
Water Solubility0.385 mg/mLALOGPS
logP0.62ALOGPS
logP1.1ChemAxon
logS-2.8ALOGPS
pKa (Strongest Acidic)9.39ChemAxon
pKa (Strongest Basic)5.28ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count6ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area86.34 Å2ChemAxon
Rotatable Bond Count3ChemAxon
Refractivity63.75 m3·mol-1ChemAxon
Polarizability23.17 Å3ChemAxon
Number of Rings2ChemAxon
Bioavailability1ChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleYesChemAxon
Spectra
Mass Spec (NIST)Not Available
Spectra1D NMR
References
Synthesis ReferenceNot Available
General ReferenceNot Available
External Links
ATC CodesNot Available
AHFS CodesNot Available
PDB EntriesNot Available
FDA labelNot Available
MSDSNot Available
Interactions
Drug InteractionsNot Available
Food InteractionsNot Available

Targets

1. CHRNA7-FAM7A fusion protein

Kind: protein

Organism: Human

Pharmacological action: unknown

Components

Name UniProt ID Details
CHRNA7-FAM7A fusion protein Q494W8 Details

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

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Drug created on September 15, 2010 15:27 / Updated on September 16, 2013 18:08