IMIDAZOPYRIDAZIN 1

Identification

Name
IMIDAZOPYRIDAZIN 1
Accession Number
DB04715
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: 306.3617
Monoisotopic: 306.148061218
Chemical Formula
C18H18N4O
InChI Key
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

Pharmacology

Indication
Not Available
Structured Indications
Not Available
Pharmacodynamics
Not Available
Mechanism of action
TargetActionsOrganism
USerine/threonine-protein kinase pim-1Not AvailableHuman
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
5459373
PubChem Substance
46508601
ChemSpider
4573164
BindingDB
11835
ChEMBL
CHEMBL200528
HET
IYZ
PDB Entries
2c3i / 4dym

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 Solubility0.0165 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 RuleNoChemAxon
MDDR-like RuleNoChemAxon
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)

Spectra

Mass Spec (NIST)
Not Available
Spectra
SpectrumSpectrum TypeSplash Key
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 alkyl-phenylketones. These are aromatic compounds containing a ketone substituted by one alkyl group, and a phenyl group.
Kingdom
Organic compounds
Super Class
Organic oxygen compounds
Class
Organooxygen compounds
Sub Class
Carbonyl compounds
Direct Parent
Alkyl-phenylketones
Alternative Parents
Phenylimidazoles / Acetophenones / Benzoyl derivatives / Aryl alkyl ketones / Secondary alkylarylamines / Aminopyridazines / N-substituted imidazoles / Imidolactams / Heteroaromatic compounds / Azacyclic compounds
show 3 more
Substituents
Alkyl-phenylketone / 5-phenylimidazole / 4-phenylimidazole / Acetophenone / Benzoyl / Aryl alkyl ketone / Aminopyridazine / Secondary aliphatic/aromatic amine / Imidolactam / Benzenoid
show 16 more
Molecular Framework
Aromatic heteropolycyclic compounds
External Descriptors
Not 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 throug...
Gene Name
PIM1
Uniprot ID
P11309
Uniprot Name
Serine/threonine-protein kinase pim-1
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]

Drug created on September 11, 2007 11:49 / Updated on December 01, 2017 15:31