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Identification
NameN-cyclohexyl-3-[3-(trifluoromethyl)phenyl][1,2,4]triazolo[4,3-b]pyridazin-6-amine
Accession NumberDB08708
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: 361.3642
Monoisotopic: 361.151430216
Chemical FormulaC18H18F3N5
InChI KeyInChIKey=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
Taxonomy
DescriptionThis compound belongs to the class of organic compounds known as phenyl-1,3,4-triazoles. These are organic compounds containing a 1,3,4-triazole substituted by a phenyl group.
KingdomOrganic compounds
Super ClassOrganoheterocyclic compounds
ClassAzoles
Sub ClassTriazoles
Direct ParentPhenyl-1,3,4-triazoles
Alternative Parents
Substituents
  • Phenyl-1,3,4-triazole
  • Phenyl-1,2,4-triazole
  • Triazolopyridazine
  • Secondary aliphatic/aromatic amine
  • Cyclohexylamine
  • Aminopyridazine
  • Imidolactam
  • Benzenoid
  • Pyridazine
  • Monocyclic benzene moiety
  • Heteroaromatic compound
  • Azacycle
  • Secondary amine
  • Hydrocarbon derivative
  • Organonitrogen compound
  • Organofluoride
  • Organohalogen compound
  • Amine
  • Alkyl halide
  • Alkyl fluoride
  • 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+0.9638
Caco-2 permeable-0.5475
P-glycoprotein substrateNon-substrate0.5721
P-glycoprotein inhibitor INon-inhibitor0.6648
P-glycoprotein inhibitor IIInhibitor0.5937
Renal organic cation transporterNon-inhibitor0.6458
CYP450 2C9 substrateNon-substrate0.8215
CYP450 2D6 substrateNon-substrate0.7962
CYP450 3A4 substrateNon-substrate0.5115
CYP450 1A2 substrateInhibitor0.7701
CYP450 2C9 inhibitorNon-inhibitor0.6121
CYP450 2D6 inhibitorNon-inhibitor0.7867
CYP450 2C19 inhibitorNon-inhibitor0.5765
CYP450 3A4 inhibitorNon-inhibitor0.7205
CYP450 inhibitory promiscuityHigh CYP Inhibitory Promiscuity0.6768
Ames testNon AMES toxic0.5288
CarcinogenicityNon-carcinogens0.8765
BiodegradationNot ready biodegradable1.0
Rat acute toxicity2.7454 LD50, mol/kg Not applicable
hERG inhibition (predictor I)Weak inhibitor0.8862
hERG inhibition (predictor II)Non-inhibitor0.5505
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 Solubility0.0119 mg/mLALOGPS
logP4.37ALOGPS
logP4.46ChemAxon
logS-4.5ALOGPS
pKa (Strongest Acidic)18.45ChemAxon
pKa (Strongest Basic)1.84ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count4ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area55.11 Å2ChemAxon
Rotatable Bond Count4ChemAxon
Refractivity116.59 m3·mol-1ChemAxon
Polarizability35.02 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 15, 2010 15:34 / Updated on August 17, 2016 12:24