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N-cyclohexyl-3-[3-(trifluoromethyl)phenyl][1,2,4]triazolo[4,3-b]pyridazin-6-amine
Identification
- Name
- N-cyclohexyl-3-[3-(trifluoromethyl)phenyl][1,2,4]triazolo[4,3-b]pyridazin-6-amine
- Accession Number
- DB08708
- Description
- Not Available
- Type
- Small Molecule
- Groups
- Experimental
- Structure
Structure for N-cyclohexyl-3-[3-(trifluoromethyl)phenyl][1,2,4]triazolo[4,3-b]pyridazin-6-amine (DB08708)
- Weight
- Average: 361.3642
Monoisotopic: 361.151430216 - Chemical Formula
- C18H18F3N5
- Synonyms
- Not Available
Pharmacology
- Indication
- Not Available
- Contraindications & Blackbox Warnings
Learn about our commercial Contraindications & Blackbox Warnings data.
Learn More- 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
Learn about our commercial Adverse Effects data.
Learn More- Toxicity
- Not Available
- Affected organisms
- 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
Products
Categories
- Drug Categories
- Not Available
- Chemical TaxonomyProvided by Classyfire
- Description
- This compound belongs to the class of organic compounds known as phenyl-1,2,4-triazoles. These are organic compounds containing a 1,2,4-triazole substituted by a phenyl group.
- Kingdom
- Organic compounds
- Super Class
- Organoheterocyclic compounds
- Class
- Azoles
- Sub Class
- Triazoles
- Direct Parent
- Phenyl-1,2,4-triazoles
- Alternative Parents
- Trifluoromethylbenzenes / Triazolopyridazines / Secondary alkylarylamines / Aminopyridazines / Imidolactams / Heteroaromatic compounds / Azacyclic compounds / Organopnictogen compounds / Organofluorides / Hydrocarbon derivatives show 1 more
- Substituents
- Alkyl fluoride / Alkyl halide / Amine / Aminopyridazine / Aromatic heteropolycyclic compound / Azacycle / Benzenoid / Heteroaromatic compound / Hydrocarbon derivative / Imidolactam show 12 more
- Molecular Framework
- Aromatic heteropolycyclic compounds
- External Descriptors
- Not Available
Chemical Identifiers
- UNII
- Not Available
- CAS number
- Not Available
- InChI Key
- XYYDXQCAYXOGQT-UHFFFAOYSA-N
- InChI
- InChI=1S/C18H18F3N5/c19-18(20,21)13-6-4-5-12(11-13)17-24-23-16-10-9-15(25-26(16)17)22-14-7-2-1-3-8-14/h4-6,9-11,14H,1-3,7-8H2,(H,22,25)
- IUPAC Name
- N-cyclohexyl-3-[3-(trifluoromethyl)phenyl]-[1,2,4]triazolo[4,3-b]pyridazin-6-amine
- SMILES
- FC(F)(F)C1=CC=CC(=C1)C1=NN=C2C=CC(NC3CCCCC3)=NN12
References
- General References
- Not Available
- External Links
- PubChem Compound
- 10361208
- PubChem Substance
- 99445179
- ChemSpider
- 8536657
- BindingDB
- 26668
- ChEMBL
- CHEMBL494360
- ZINC
- ZINC000016052733
- PDBe Ligand
- VX2
- PDB Entries
- 3bgq
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 0.0119 mg/mL ALOGPS logP 4.37 ALOGPS logP 4.46 ChemAxon logS -4.5 ALOGPS pKa (Strongest Acidic) 18.45 ChemAxon pKa (Strongest Basic) 1.84 ChemAxon Physiological Charge 0 ChemAxon Hydrogen Acceptor Count 4 ChemAxon Hydrogen Donor Count 1 ChemAxon Polar Surface Area 55.11 Å2 ChemAxon Rotatable Bond Count 4 ChemAxon Refractivity 116.59 m3·mol-1 ChemAxon Polarizability 35.02 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 + 0.9638 Caco-2 permeable - 0.5475 P-glycoprotein substrate Non-substrate 0.5721 P-glycoprotein inhibitor I Non-inhibitor 0.6648 P-glycoprotein inhibitor II Inhibitor 0.5937 Renal organic cation transporter Non-inhibitor 0.6458 CYP450 2C9 substrate Non-substrate 0.8215 CYP450 2D6 substrate Non-substrate 0.7962 CYP450 3A4 substrate Non-substrate 0.5115 CYP450 1A2 substrate Inhibitor 0.7701 CYP450 2C9 inhibitor Non-inhibitor 0.6121 CYP450 2D6 inhibitor Non-inhibitor 0.7867 CYP450 2C19 inhibitor Non-inhibitor 0.5765 CYP450 3A4 inhibitor Non-inhibitor 0.7205 CYP450 inhibitory promiscuity High CYP Inhibitory Promiscuity 0.6768 Ames test Non AMES toxic 0.5288 Carcinogenicity Non-carcinogens 0.8765 Biodegradation Not ready biodegradable 1.0 Rat acute toxicity 2.7454 LD50, mol/kg Not applicable hERG inhibition (predictor I) Weak inhibitor 0.8862 hERG inhibition (predictor II) Non-inhibitor 0.5505
Spectra
- Mass Spec (NIST)
- Not Available
- Spectra
Spectrum Spectrum Type Splash Key Predicted MS/MS Spectrum - 10V, Positive (Annotated) Predicted LC-MS/MS Not Available Predicted MS/MS Spectrum - 20V, Positive (Annotated) Predicted LC-MS/MS Not Available Predicted MS/MS Spectrum - 40V, Positive (Annotated) Predicted LC-MS/MS Not Available Predicted MS/MS Spectrum - 10V, Negative (Annotated) Predicted LC-MS/MS Not Available Predicted MS/MS Spectrum - 20V, Negative (Annotated) Predicted LC-MS/MS Not Available Predicted MS/MS Spectrum - 40V, Negative (Annotated) Predicted LC-MS/MS Not Available
Targets
- 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. [PubMed:10592235]
Drug created on September 15, 2010 15:34 / Updated on June 12, 2020 10:52
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