IMIDAZOPYRIDAZIN 1
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Identification
- Generic Name
- IMIDAZOPYRIDAZIN 1
- DrugBank Accession Number
- DB04715
- Background
Not Available
- Type
- Small Molecule
- Groups
- Experimental
- Structure
- Weight
- Average: 306.3617
Monoisotopic: 306.148061218 - Chemical Formula
- C18H18N4O
- Synonyms
- Not Available
Pharmacology
- Indication
Not Available
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- Pharmacodynamics
Not Available
- Mechanism of action
Target Actions Organism USerine/threonine-protein kinase pim-1 Not Available Humans - 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
- Adverse Effects
- Improve decision support & research outcomesWith structured adverse effects data, including: blackbox warnings, adverse reactions, warning & precautions, & incidence rates. View sample adverse effects data in our new Data Library!Improve decision support & research outcomes with our structured adverse effects data.
- Toxicity
Not Available
- Pathways
- Not Available
- Pharmacogenomic Effects/ADRs
- Not Available
Interactions
- Drug Interactions
- This information should not be interpreted without the help of a healthcare provider. If you believe you are experiencing an interaction, contact a healthcare provider immediately. The absence of an interaction does not necessarily mean no interactions exist.Not Available
- Food Interactions
- Not Available
Categories
- Drug Categories
- Not Available
- Chemical TaxonomyProvided by Classyfire
- 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
- 4-phenylimidazole / 5-phenylimidazole / Acetophenone / Alkyl-phenylketone / Amine / Aminopyridazine / Aromatic heteropolycyclic compound / Aryl alkyl ketone / Azacycle / Azole show 16 more
- Molecular Framework
- Aromatic heteropolycyclic compounds
- External Descriptors
- Not Available
- Affected organisms
- Not Available
Chemical Identifiers
- UNII
- Not Available
- CAS number
- Not Available
- 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
References
- General References
- Not Available
- External Links
- PubChem Compound
- 5459373
- PubChem Substance
- 46508601
- ChemSpider
- 4573164
- BindingDB
- 11835
- ChEMBL
- CHEMBL200528
- ZINC
- ZINC000012504477
- PDBe Ligand
- IYZ
- PDB Entries
- 2c3i / 4dym / 6yta
Clinical Trials
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
Property Value Source Water Solubility 0.0165 mg/mL ALOGPS logP 2.88 ALOGPS logP 2.63 Chemaxon logS -4.3 ALOGPS pKa (Strongest Acidic) 15.98 Chemaxon pKa (Strongest Basic) 4.02 Chemaxon Physiological Charge 0 Chemaxon Hydrogen Acceptor Count 4 Chemaxon Hydrogen Donor Count 1 Chemaxon Polar Surface Area 59.29 Å2 Chemaxon Rotatable Bond Count 5 Chemaxon Refractivity 101.64 m3·mol-1 Chemaxon Polarizability 33.91 Å3 Chemaxon Number of Rings 4 Chemaxon Bioavailability 1 Chemaxon Rule of Five Yes Chemaxon Ghose Filter Yes Chemaxon Veber's Rule No Chemaxon MDDR-like Rule No Chemaxon - Predicted ADMET Features
Property Value Probability Human Intestinal Absorption + 1.0 Blood Brain Barrier + 0.9857 Caco-2 permeable - 0.5052 P-glycoprotein substrate Substrate 0.5442 P-glycoprotein inhibitor I Non-inhibitor 0.726 P-glycoprotein inhibitor II Inhibitor 0.8806 Renal organic cation transporter Non-inhibitor 0.5711 CYP450 2C9 substrate Non-substrate 0.7597 CYP450 2D6 substrate Non-substrate 0.7667 CYP450 3A4 substrate Non-substrate 0.5089 CYP450 1A2 substrate Inhibitor 0.8902 CYP450 2C9 inhibitor Non-inhibitor 0.6825 CYP450 2D6 inhibitor Non-inhibitor 0.7267 CYP450 2C19 inhibitor Inhibitor 0.6446 CYP450 3A4 inhibitor Non-inhibitor 0.5961 CYP450 inhibitory promiscuity High CYP Inhibitory Promiscuity 0.8883 Ames test AMES toxic 0.5108 Carcinogenicity Non-carcinogens 0.8114 Biodegradation Not ready biodegradable 1.0 Rat acute toxicity 2.5991 LD50, mol/kg Not applicable hERG inhibition (predictor I) Weak inhibitor 0.8145 hERG inhibition (predictor II) Non-inhibitor 0.6473
Spectra
- Mass Spec (NIST)
- Not Available
- Spectra
Spectrum Spectrum Type Splash Key Predicted MS/MS Spectrum - 10V, Positive (Annotated) Predicted LC-MS/MS splash10-0a4i-0009000000-b1c286b26e0d91e6b85d Predicted MS/MS Spectrum - 10V, Negative (Annotated) Predicted LC-MS/MS splash10-0a4i-0049000000-2e85b09120f592476bf9 Predicted MS/MS Spectrum - 20V, Positive (Annotated) Predicted LC-MS/MS splash10-0a4r-0069000000-a41e00da68f88feb3498 Predicted MS/MS Spectrum - 20V, Negative (Annotated) Predicted LC-MS/MS splash10-0a4i-0094000000-c9c4fb4e899ea6cd4090 Predicted MS/MS Spectrum - 40V, Positive (Annotated) Predicted LC-MS/MS splash10-059l-2091000000-bfa8387ff29aa27609ec Predicted MS/MS Spectrum - 40V, Negative (Annotated) Predicted LC-MS/MS splash10-0pi0-2390000000-389c3d188832266d4e2f Predicted 1H NMR Spectrum 1D NMR Not Applicable Predicted 13C NMR Spectrum 1D NMR Not Applicable - Chromatographic Properties
Collision Cross Sections (CCS)
Adduct CCS Value (Å2) Source type Source [M-H]- 167.67497 predictedDeepCCS 1.0 (2019) [M+H]+ 170.03297 predictedDeepCCS 1.0 (2019) [M+Na]+ 176.12611 predictedDeepCCS 1.0 (2019)
Targets
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1. DetailsSerine/threonine-protein kinase pim-1
- Kind
- Protein
- Organism
- Humans
- 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
- 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. [Article]
Drug created at September 11, 2007 17:49 / Updated at June 12, 2020 16:52