You are using an unsupported browser. Please upgrade your browser to a newer version to get the best experience on DrugBank.
Identification
Name(2E)-1-[(6-chloropyridin-3-yl)methyl]-N-nitroimidazolidin-2-imine
Accession NumberDB07980
TypeSmall Molecule
GroupsExperimental
DescriptionNot Available
Structure
Thumb
SynonymsNot Available
SaltsNot Available
Brand namesNot Available
Brand mixturesNot 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-{[(2E)-2-(nitroimino)imidazolidin-1-yl]methyl}pyridine
SMILES
[O-][N+](=O)\N=C1/NCCN1CC1=CN=C(Cl)C=C1
Mass SpecNot Available
Taxonomy
KingdomOrganic Compounds
SuperclassHeterocyclic Compounds
ClassPyridines and Derivatives
SubclassNot Available
Direct parentPyridines and Derivatives
Alternative parentsAryl Chlorides; Imidazolidines; Nitro Compounds; Tertiary Amines; Guanidines; Polyamines; Imines; Organochlorides
Substituentsimidazolidine; nitro compound; tertiary amine; guanidine; polyamine; organochloride; organohalogen; imine; amine; organonitrogen compound
Classification descriptionThis compound belongs to the 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.
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 + 0.9954
Blood Brain Barrier + 0.7566
Caco-2 permeable + 0.7224
P-glycoprotein substrate Non-substrate 0.5188
P-glycoprotein inhibitor I Non-inhibitor 0.8331
P-glycoprotein inhibitor II Non-inhibitor 0.7222
Renal organic cation transporter Inhibitor 0.6347
CYP450 2C9 substrate Non-substrate 0.8994
CYP450 2D6 substrate Non-substrate 0.7921
CYP450 3A4 substrate Non-substrate 0.5269
CYP450 1A2 substrate Non-inhibitor 0.6
CYP450 2C9 substrate Non-inhibitor 0.8356
CYP450 2D6 substrate Non-inhibitor 0.8558
CYP450 2C19 substrate Non-inhibitor 0.64
CYP450 3A4 substrate Non-inhibitor 0.9
CYP450 inhibitory promiscuity Low CYP Inhibitory Promiscuity 0.8519
Ames test AMES toxic 0.7222
Carcinogenicity Non-carcinogens 0.8486
Biodegradation Not ready biodegradable 0.7947
Rat acute toxicity 2.4718 LD50, mol/kg Not applicable
hERG inhibition (predictor I) Strong inhibitor 0.9728
hERG inhibition (predictor II) Non-inhibitor 0.5307
Pharmacoeconomics
ManufacturersNot Available
PackagersNot Available
Dosage formsNot Available
PricesNot Available
PatentsNot Available
Properties
Statesolid
Experimental PropertiesNot Available
Predicted Properties
PropertyValueSource
Water Solubility0.346ALOGPS
logP0.65ALOGPS
logP0.76ChemAxon
logS-2.9ALOGPS
pKa (Strongest Basic)2.5ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count6ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area86.34 Å2ChemAxon
Rotatable Bond Count3ChemAxon
Refractivity63.55 m3·mol-1ChemAxon
Polarizability23.28 Å3ChemAxon
Number of Rings2ChemAxon
Bioavailability1ChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Spectra
Spectra1D NMR
References
Synthesis ReferenceNot Available
General ReferenceNot Available
External Links
ResourceLink
PubChem Compound86418
PubChem Substance99444451
ChemSpider77934
HETIM4
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

Comments
comments powered by Disqus
Drug created on September 15, 2010 15:27 / Updated on September 16, 2013 18:08