NAV

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

Identification

Generic Name
4-[(6-phenyl[1,2,4]triazolo[4,3-b]pyridazin-3-yl)methyl]phenol
DrugBank Accession Number
DB08111
Background

Not Available

Type
Small Molecule
Groups
Experimental
Structure
3D
Similar Structures
Weight
Average: 302.33
Monoisotopic: 302.11676109
Chemical Formula
C18H14N4O
Synonyms
Not Available
Poor quality drug data slowing you down?
Unlock 38% more drug discovery time and eliminate decision-making doubts with this one-stop guide to quality drug data.
Download eBook
Poor quality drug data slowing you down?
Download eBook

Pharmacology

Indication

Not Available

Reduce drug development failure rates
Build, train, & validate machine-learning models
with evidence-based and structured datasets.
See how
Build, train, & validate predictive machine-learning models with structured datasets.
See how
Contraindications & Blackbox Warnings
Prevent Adverse Drug Events Today
Tap into our Clinical API for life-saving information on contraindications & blackbox warnings, population restrictions, harmful risks, & more.
Learn more
Avoid life-threatening adverse drug events with our Clinical API
Learn more
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

Adverse Effects
Improve decision support & research outcomes
With structured adverse effects data, including: blackbox warnings, adverse reactions, warning & precautions, & incidence rates. View sample adverse effects data in our new Data Library!
See the data
Improve decision support & research outcomes with our structured adverse effects data.
See a data sample
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 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
1,2,4-triazole / 1-hydroxy-2-unsubstituted benzenoid / Aromatic heteropolycyclic compound / Azacycle / Azole / Benzenoid / Heteroaromatic compound / Hydrocarbon derivative / Monocyclic benzene moiety / Organic nitrogen compound
Molecular Framework
Aromatic heteropolycyclic compounds
External Descriptors
Not Available
Affected organisms
Not Available

Chemical Identifiers

UNII
S85YZ8U3Z6
CAS number
Not Available
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

References

General References
Not Available
PubChem Compound
24901696
PubChem Substance
99444582
ChemSpider
22377538
BindingDB
24467
ChEMBL
CHEMBL495898
ZINC
ZINC000016052803
PDBe Ligand
LKG
PDB Entries
3ccn

Clinical Trials

Clinical Trials
PhaseStatusPurposeConditionsCount

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)1.51Chemaxon
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-MSsplash10-0zmi-0920000000-68ede42e553dc5eed70e
Predicted MS/MS Spectrum - 10V, Positive (Annotated)Predicted LC-MS/MSsplash10-0udi-0009000000-23a4a4295a962a0a7ed8
Predicted MS/MS Spectrum - 10V, Negative (Annotated)Predicted LC-MS/MSsplash10-0udi-0009000000-fc5acee07aa0bb996085
Predicted MS/MS Spectrum - 20V, Positive (Annotated)Predicted LC-MS/MSsplash10-0udi-0009000000-f49c740ea9a7c7a9f6bd
Predicted MS/MS Spectrum - 20V, Negative (Annotated)Predicted LC-MS/MSsplash10-0udj-0907000000-d550b5b67c2f9362868d
Predicted MS/MS Spectrum - 40V, Positive (Annotated)Predicted LC-MS/MSsplash10-0udl-4941000000-63d3d9b0d39159592e5d
Predicted MS/MS Spectrum - 40V, Negative (Annotated)Predicted LC-MS/MSsplash10-0zgj-0920000000-1518d53b5d6befc6cdc3
Predicted 1H NMR Spectrum1D NMRNot Applicable
Predicted 13C NMR Spectrum1D NMRNot Applicable
Chromatographic Properties
Collision Cross Sections (CCS)
AdductCCS Value (Å2)Source typeSource
[M-H]-172.0527
predicted
DeepCCS 1.0 (2019)
[M+H]+174.41069
predicted
DeepCCS 1.0 (2019)
[M+Na]+180.95857
predicted
DeepCCS 1.0 (2019)

Targets

Build, predict & validate machine-learning models
Use our structured and evidence-based datasets to unlock new
insights and accelerate drug research.
Learn more
Use our structured and evidence-based datasets to unlock new insights and accelerate drug research.
Learn more
Details1. Met proto-oncogene variant
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. [Article]

Drug created at September 15, 2010 21:28 / Updated at June 12, 2020 16:52