NAV

N-Methyl-N-[3-(6-Phenyl[1,2,4]Triazolo[4,3-B]Pyridazin-3-Yl)Phenyl]Acetamide

Identification

Generic Name
N-Methyl-N-[3-(6-Phenyl[1,2,4]Triazolo[4,3-B]Pyridazin-3-Yl)Phenyl]Acetamide
DrugBank Accession Number
DB04154
Background

Not Available

Type
Small Molecule
Groups
Experimental
Structure
3D
Similar Structures
Weight
Average: 343.3819
Monoisotopic: 343.143310191
Chemical Formula
C20H17N5O
Synonyms
Not Available
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Pharmacology

Indication

Not Available

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Contraindications & Blackbox Warnings
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Pharmacodynamics

Not Available

Mechanism of action
TargetActionsOrganism
UCell division protein ZipANot AvailableEscherichia coli (strain K12)
UCell division protein ZipA homologNot AvailableShigella flexneri
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
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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
Phenyl-1,2,4-triazoles / Acetanilides / Triazolopyridazines / Tertiary carboxylic acid amides / Heteroaromatic compounds / Acetamides / Azacyclic compounds / Organopnictogen compounds / Organonitrogen compounds / Organic oxides
show 2 more
Substituents
1,2,4-triazole / Acetamide / Acetanilide / Anilide / Aromatic heteropolycyclic compound / Azacycle / Azole / Benzenoid / Carbonyl group / Carboxamide group
show 16 more
Molecular Framework
Aromatic heteropolycyclic compounds
External Descriptors
triazolopyridazine (CHEBI:41534)
Affected organisms
Not Available

Chemical Identifiers

UNII
Not Available
CAS number
Not Available
InChI Key
ALBWBHNFOJJMCV-UHFFFAOYSA-N
InChI
InChI=1S/C20H17N5O/c1-14(26)24(2)17-10-6-9-16(13-17)20-22-21-19-12-11-18(23-25(19)20)15-7-4-3-5-8-15/h3-13H,1-2H3
IUPAC Name
N-methyl-N-(3-{6-phenyl-[1,2,4]triazolo[4,3-b]pyridazin-3-yl}phenyl)acetamide
SMILES
CN(C(C)=O)C1=CC=CC(=C1)C1=NN=C2C=CC(=NN12)C1=CC=CC=C1

References

General References
Not Available
PubChem Compound
5287936
PubChem Substance
46504540
ChemSpider
4450203
BindingDB
50162321
ChEMBL
CHEMBL369180
ZINC
ZINC000012504169
PDBe Ligand
CL3
PDB Entries
1y2g

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 Solubility0.0245 mg/mLALOGPS
logP2.99ALOGPS
logP2.85Chemaxon
logS-4.2ALOGPS
pKa (Strongest Basic)1.07Chemaxon
Physiological Charge0Chemaxon
Hydrogen Acceptor Count4Chemaxon
Hydrogen Donor Count0Chemaxon
Polar Surface Area63.39 Å2Chemaxon
Rotatable Bond Count3Chemaxon
Refractivity121.83 m3·mol-1Chemaxon
Polarizability36.51 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+0.9675
Caco-2 permeable+0.699
P-glycoprotein substrateNon-substrate0.7448
P-glycoprotein inhibitor INon-inhibitor0.6377
P-glycoprotein inhibitor IINon-inhibitor0.5172
Renal organic cation transporterNon-inhibitor0.8153
CYP450 2C9 substrateNon-substrate0.8048
CYP450 2D6 substrateNon-substrate0.8423
CYP450 3A4 substrateSubstrate0.6318
CYP450 1A2 substrateInhibitor0.6099
CYP450 2C9 inhibitorNon-inhibitor0.8677
CYP450 2D6 inhibitorNon-inhibitor0.9084
CYP450 2C19 inhibitorNon-inhibitor0.8501
CYP450 3A4 inhibitorNon-inhibitor0.7964
CYP450 inhibitory promiscuityHigh CYP Inhibitory Promiscuity0.7261
Ames testNon AMES toxic0.5327
CarcinogenicityNon-carcinogens0.7805
BiodegradationNot ready biodegradable1.0
Rat acute toxicity2.4826 LD50, mol/kg Not applicable
hERG inhibition (predictor I)Weak inhibitor0.9824
hERG inhibition (predictor II)Non-inhibitor0.836
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/MSsplash10-0006-0009000000-055c19a587a7c340304a
Predicted MS/MS Spectrum - 10V, Negative (Annotated)Predicted LC-MS/MSsplash10-0udi-0009000000-576eec510ca436bf28cc
Predicted MS/MS Spectrum - 20V, Negative (Annotated)Predicted LC-MS/MSsplash10-0006-0009000000-f8dc3c41510716c5a8ce
Predicted MS/MS Spectrum - 20V, Positive (Annotated)Predicted LC-MS/MSsplash10-0udi-0009000000-fe0deb9aca65c0ca094a
Predicted MS/MS Spectrum - 40V, Negative (Annotated)Predicted LC-MS/MSsplash10-0uka-0951000000-610bbbda24b2f0cb40d8
Predicted MS/MS Spectrum - 40V, Positive (Annotated)Predicted LC-MS/MSsplash10-0pvi-0932000000-4763ab5c5f64ccac3a14
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]-177.65224
predicted
DeepCCS 1.0 (2019)
[M+H]+180.01024
predicted
DeepCCS 1.0 (2019)
[M+Na]+187.14345
predicted
DeepCCS 1.0 (2019)

Targets

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Details1. Cell division protein ZipA
Kind
Protein
Organism
Escherichia coli (strain K12)
Pharmacological action
Unknown
General Function
Not Available
Specific Function
Essential cell division protein that stabilizes the FtsZ protofilaments by cross-linking them and that serves as a cytoplasmic membrane anchor for the Z ring (PubMed:9008158, PubMed:11847116, PubMe...
Gene Name
zipA
Uniprot ID
P77173
Uniprot Name
Cell division protein ZipA
Molecular Weight
36475.105 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]
Details2. Cell division protein ZipA homolog
Kind
Protein
Organism
Shigella flexneri
Pharmacological action
Unknown
General Function
Not Available
Specific Function
Essential cell division protein that stabilizes the FtsZ protofilaments by cross-linking them and that serves as a cytoplasmic membrane anchor for the Z ring. Also required for the recruitment to t...
Gene Name
zipA
Uniprot ID
Q83QN9
Uniprot Name
Cell division protein ZipA
Molecular Weight
36347.97 Da
References
  1. Overington JP, Al-Lazikani B, Hopkins AL: How many drug targets are there? Nat Rev Drug Discov. 2006 Dec;5(12):993-6. [Article]
  2. Imming P, Sinning C, Meyer A: Drugs, their targets and the nature and number of drug targets. Nat Rev Drug Discov. 2006 Oct;5(10):821-34. [Article]

Drug created at June 13, 2005 13:24 / Updated at June 12, 2020 16:52