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Identification
NameIMIDAZOPYRIDAZIN 1
Accession NumberDB04715
TypeSmall Molecule
GroupsExperimental
DescriptionNot Available
Structure
Thumb
SynonymsNot Available
External Identifiers Not Available
Approved Prescription ProductsNot Available
Approved Generic Prescription ProductsNot Available
Approved Over the Counter ProductsNot Available
Unapproved/Other Products Not Available
International BrandsNot Available
Brand mixturesNot Available
SaltsNot Available
CategoriesNot Available
UNIINot Available
CAS numberNot Available
WeightAverage: 306.3617
Monoisotopic: 306.148061218
Chemical FormulaC18H18N4O
InChI KeyInChIKey=IVUBNTNWKIPCPS-UHFFFAOYSA-N
InChI
InChI=1S/C18H18N4O/c1-12(23)14-3-2-4-15(9-14)16-11-20-18-8-7-17(21-22(16)18)19-10-13-5-6-13/h2-4,7-9,11,13H,5-6,10H2,1H3,(H,19,21)
IUPAC Name
1-(3-{6-[(cyclopropylmethyl)amino]imidazo[1,2-b]pyridazin-3-yl}phenyl)ethan-1-one
SMILES
CC(=O)C1=CC=CC(=C1)C1=CN=C2C=CC(NCC3CC3)=NN12
Taxonomy
DescriptionThis compound belongs to the class of organic compounds known as phenylimidazoles. These are polycyclic aromatic compounds containing a benzene ring linked to an imidazole ring through a CC or CN bond.
KingdomOrganic compounds
Super ClassOrganoheterocyclic compounds
ClassAzoles
Sub ClassImidazoles
Direct ParentPhenylimidazoles
Alternative Parents
Substituents
  • 4-phenylimidazole
  • 5-phenylimidazole
  • Acetophenone
  • Aryl alkyl ketone
  • Aryl ketone
  • Benzoyl
  • Secondary aliphatic/aromatic amine
  • Aminopyridazine
  • Imidolactam
  • Benzenoid
  • Pyridazine
  • N-substituted imidazole
  • Monocyclic benzene moiety
  • Heteroaromatic compound
  • Ketone
  • Azacycle
  • Secondary amine
  • Hydrocarbon derivative
  • Organooxygen compound
  • Organonitrogen compound
  • Carbonyl group
  • Amine
  • Aromatic heteropolycyclic compound
Molecular FrameworkAromatic heteropolycyclic compounds
External DescriptorsNot Available
Pharmacology
IndicationNot Available
PharmacodynamicsNot Available
Mechanism of actionNot Available
Related Articles
AbsorptionNot Available
Volume of distributionNot Available
Protein bindingNot Available
MetabolismNot Available
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+1.0
Blood Brain Barrier+0.9857
Caco-2 permeable-0.5052
P-glycoprotein substrateSubstrate0.5442
P-glycoprotein inhibitor INon-inhibitor0.726
P-glycoprotein inhibitor IIInhibitor0.8806
Renal organic cation transporterNon-inhibitor0.5711
CYP450 2C9 substrateNon-substrate0.7597
CYP450 2D6 substrateNon-substrate0.7667
CYP450 3A4 substrateNon-substrate0.5089
CYP450 1A2 substrateInhibitor0.8902
CYP450 2C9 inhibitorNon-inhibitor0.6825
CYP450 2D6 inhibitorNon-inhibitor0.7267
CYP450 2C19 inhibitorInhibitor0.6446
CYP450 3A4 inhibitorNon-inhibitor0.5961
CYP450 inhibitory promiscuityHigh CYP Inhibitory Promiscuity0.8883
Ames testAMES toxic0.5108
CarcinogenicityNon-carcinogens0.8114
BiodegradationNot ready biodegradable1.0
Rat acute toxicity2.5991 LD50, mol/kg Not applicable
hERG inhibition (predictor I)Weak inhibitor0.8145
hERG inhibition (predictor II)Non-inhibitor0.6473
ADMET data is predicted using admetSAR, a free tool for evaluating chemical ADMET properties. (23092397 )
Pharmacoeconomics
ManufacturersNot Available
PackagersNot Available
Dosage formsNot Available
PricesNot Available
PatentsNot Available
Properties
StateSolid
Experimental PropertiesNot Available
Predicted Properties
PropertyValueSource
Water Solubility0.0165 mg/mLALOGPS
logP2.88ALOGPS
logP2.63ChemAxon
logS-4.3ALOGPS
pKa (Strongest Acidic)15.98ChemAxon
pKa (Strongest Basic)4.3ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count4ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area59.29 Å2ChemAxon
Rotatable Bond Count5ChemAxon
Refractivity101.64 m3·mol-1ChemAxon
Polarizability33.91 Å3ChemAxon
Number of Rings4ChemAxon
Bioavailability1ChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleYesChemAxon
Spectra
Mass Spec (NIST)Not Available
SpectraNot Available
References
Synthesis ReferenceNot Available
General ReferencesNot 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

Kind
Protein
Organism
Human
Pharmacological action
unknown
General Function:
Transcription factor binding
Specific Function:
Proto-oncogene with serine/threonine kinase activity involved in cell survival and cell proliferation and thus providing a selective advantage in tumorigenesis. Exerts its oncogenic activity through: the regulation of MYC transcriptional activity, the regulation of cell cycle progression and by phosphorylation and inhibition of proapoptotic proteins (BAD, MAP3K5, FOXO3). Phosphorylation of MYC ...
Gene Name:
PIM1
Uniprot ID:
P11309
Molecular Weight:
45411.905 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 ]
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Drug created on September 11, 2007 11:49 / Updated on September 16, 2013 17:25