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
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: 361.3642
Monoisotopic: 361.151430216
Chemical Formula
C18H18F3N5
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

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
10361208
PubChem Substance
99445179
ChemSpider
8536657
BindingDB
26668
ChEMBL
CHEMBL494360
HET
VX2
PDB Entries
3bgq

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 Solubility0.0119 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 RuleNoChemAxon
MDDR-like RuleNoChemAxon
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)

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 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
Phenyl-1,2,4-triazole / Trifluoromethylbenzene / Triazolopyridazine / Aminopyridazine / Secondary aliphatic/aromatic amine / Monocyclic benzene moiety / Pyridazine / Imidolactam / Benzenoid / Heteroaromatic compound
show 12 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 15, 2010 15:34 / Updated on December 01, 2017 16:08