4-[(6-phenyl[1,2,4]triazolo[4,3-b]pyridazin-3-yl)methyl]phenol

Identification

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Name
4-[(6-phenyl[1,2,4]triazolo[4,3-b]pyridazin-3-yl)methyl]phenol
Accession Number
DB08111
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: 302.33
Monoisotopic: 302.11676109
Chemical Formula
C18H14N4O
InChI Key
ZGJYGQLGSXWEMY-UHFFFAOYSA-N
InChI
InChI=1S/C18H14N4O/c23-15-8-6-13(7-9-15)12-18-20-19-17-11-10-16(21-22(17)18)14-4-2-1-3-5-14/h1-11,23H,12H2
IUPAC Name
4-({6-phenyl-[1,2,4]triazolo[4,3-b]pyridazin-3-yl}methyl)phenol
SMILES
OC1=CC=C(CC2=NN=C3C=CC(=NN23)C2=CC=CC=C2)C=C1

Pharmacology

Indication
Not Available
Pharmacodynamics
Not Available
Mechanism of action
TargetActionsOrganism
UMet proto-oncogene variantNot AvailableHumans
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
24901696
PubChem Substance
99444582
ChemSpider
22377538
BindingDB
24467
ChEMBL
CHEMBL495898
HET
LKG
PDB Entries
3ccn

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 Solubility0.0383 mg/mLALOGPS
logP3.08ALOGPS
logP3.38ChemAxon
logS-3.9ALOGPS
pKa (Strongest Acidic)9.85ChemAxon
pKa (Strongest Basic)1.82ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count4ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area63.31 Å2ChemAxon
Rotatable Bond Count3ChemAxon
Refractivity99.9 m3·mol-1ChemAxon
Polarizability31.87 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+0.9785
Caco-2 permeable-0.5398
P-glycoprotein substrateNon-substrate0.6561
P-glycoprotein inhibitor INon-inhibitor0.9096
P-glycoprotein inhibitor IINon-inhibitor0.7576
Renal organic cation transporterNon-inhibitor0.6276
CYP450 2C9 substrateNon-substrate0.7334
CYP450 2D6 substrateNon-substrate0.7987
CYP450 3A4 substrateNon-substrate0.5566
CYP450 1A2 substrateInhibitor0.8033
CYP450 2C9 inhibitorNon-inhibitor0.6197
CYP450 2D6 inhibitorNon-inhibitor0.7611
CYP450 2C19 inhibitorNon-inhibitor0.6277
CYP450 3A4 inhibitorNon-inhibitor0.6155
CYP450 inhibitory promiscuityHigh CYP Inhibitory Promiscuity0.6045
Ames testNon AMES toxic0.6268
CarcinogenicityNon-carcinogens0.887
BiodegradationNot ready biodegradable0.997
Rat acute toxicity2.2078 LD50, mol/kg Not applicable
hERG inhibition (predictor I)Weak inhibitor0.8054
hERG inhibition (predictor II)Non-inhibitor0.9156
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 GC-MS Spectrum - GC-MSPredicted GC-MSNot Available
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 phenylpyridazines. These are organic compounds containing a pyridazine ring substituted by a phenyl group.
Kingdom
Organic compounds
Super Class
Organoheterocyclic compounds
Class
Diazines
Sub Class
Pyridazines and derivatives
Direct Parent
Phenylpyridazines
Alternative Parents
Triazolopyridazines / 1-hydroxy-2-unsubstituted benzenoids / Benzene and substituted derivatives / Triazoles / Heteroaromatic compounds / Azacyclic compounds / Organopnictogen compounds / Organooxygen compounds / Organonitrogen compounds / Hydrocarbon derivatives
Substituents
Phenylpyridazine / Triazolopyridazine / 1-hydroxy-2-unsubstituted benzenoid / Phenol / Monocyclic benzene moiety / Benzenoid / Azole / 1,2,4-triazole / Heteroaromatic compound / Azacycle
Molecular Framework
Aromatic heteropolycyclic compounds
External Descriptors
Not Available

Targets

Kind
Protein
Organism
Humans
Pharmacological action
Unknown
General Function
Protein tyrosine kinase activity
Specific Function
Not Available
Gene Name
Not Available
Uniprot ID
Q59EB3
Uniprot Name
Met proto-oncogene variant
Molecular Weight
79523.675 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 15:28 / Updated on June 04, 2019 06:53