N-Methyl-N-[3-(6-Phenyl[1,2,4]Triazolo[4,3-B]Pyridazin-3-Yl)Phenyl]Acetamide
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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
- Weight
- Average: 343.3819
Monoisotopic: 343.143310191 - Chemical Formula
- C20H17N5O
- Synonyms
- Not Available
Pharmacology
- Indication
Not Available
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- Pharmacodynamics
Not Available
- Mechanism of action
Target Actions Organism UCell division protein ZipA Not Available Escherichia coli (strain K12) UCell division protein ZipA homolog Not Available Shigella 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
- Improve decision support & research outcomesWith structured adverse effects data, including: blackbox warnings, adverse reactions, warning & precautions, & incidence rates. View sample adverse effects data in our new Data Library!Improve decision support & research outcomes with our structured adverse effects data.
- 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
- External Links
- PubChem Compound
- 5287936
- PubChem Substance
- 46504540
- ChemSpider
- 4450203
- BindingDB
- 50162321
- ChEMBL
- CHEMBL369180
- ZINC
- ZINC000012504169
- PDBe Ligand
- CL3
- PDB Entries
- 1y2g
Clinical Trials
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
Property Value Source Water Solubility 0.0245 mg/mL ALOGPS logP 2.99 ALOGPS logP 2.85 Chemaxon logS -4.2 ALOGPS pKa (Strongest Basic) 1.07 Chemaxon Physiological Charge 0 Chemaxon Hydrogen Acceptor Count 4 Chemaxon Hydrogen Donor Count 0 Chemaxon Polar Surface Area 63.39 Å2 Chemaxon Rotatable Bond Count 3 Chemaxon Refractivity 121.83 m3·mol-1 Chemaxon Polarizability 36.51 Å3 Chemaxon Number of Rings 4 Chemaxon Bioavailability 1 Chemaxon Rule of Five Yes Chemaxon Ghose Filter Yes Chemaxon Veber's Rule No Chemaxon MDDR-like Rule No Chemaxon - Predicted ADMET Features
Property Value Probability Human Intestinal Absorption + 1.0 Blood Brain Barrier + 0.9675 Caco-2 permeable + 0.699 P-glycoprotein substrate Non-substrate 0.7448 P-glycoprotein inhibitor I Non-inhibitor 0.6377 P-glycoprotein inhibitor II Non-inhibitor 0.5172 Renal organic cation transporter Non-inhibitor 0.8153 CYP450 2C9 substrate Non-substrate 0.8048 CYP450 2D6 substrate Non-substrate 0.8423 CYP450 3A4 substrate Substrate 0.6318 CYP450 1A2 substrate Inhibitor 0.6099 CYP450 2C9 inhibitor Non-inhibitor 0.8677 CYP450 2D6 inhibitor Non-inhibitor 0.9084 CYP450 2C19 inhibitor Non-inhibitor 0.8501 CYP450 3A4 inhibitor Non-inhibitor 0.7964 CYP450 inhibitory promiscuity High CYP Inhibitory Promiscuity 0.7261 Ames test Non AMES toxic 0.5327 Carcinogenicity Non-carcinogens 0.7805 Biodegradation Not ready biodegradable 1.0 Rat acute toxicity 2.4826 LD50, mol/kg Not applicable hERG inhibition (predictor I) Weak inhibitor 0.9824 hERG inhibition (predictor II) Non-inhibitor 0.836
Spectra
- Mass Spec (NIST)
- Not Available
- Spectra
Spectrum Spectrum Type Splash Key Predicted MS/MS Spectrum - 10V, Positive (Annotated) Predicted LC-MS/MS splash10-0006-0009000000-055c19a587a7c340304a Predicted MS/MS Spectrum - 10V, Negative (Annotated) Predicted LC-MS/MS splash10-0udi-0009000000-576eec510ca436bf28cc Predicted MS/MS Spectrum - 20V, Negative (Annotated) Predicted LC-MS/MS splash10-0006-0009000000-f8dc3c41510716c5a8ce Predicted MS/MS Spectrum - 20V, Positive (Annotated) Predicted LC-MS/MS splash10-0udi-0009000000-fe0deb9aca65c0ca094a Predicted MS/MS Spectrum - 40V, Negative (Annotated) Predicted LC-MS/MS splash10-0uka-0951000000-610bbbda24b2f0cb40d8 Predicted MS/MS Spectrum - 40V, Positive (Annotated) Predicted LC-MS/MS splash10-0pvi-0932000000-4763ab5c5f64ccac3a14 Predicted 1H NMR Spectrum 1D NMR Not Applicable Predicted 13C NMR Spectrum 1D NMR Not Applicable - Chromatographic Properties
Collision Cross Sections (CCS)
Adduct CCS Value (Å2) Source type Source [M-H]- 177.65224 predictedDeepCCS 1.0 (2019) [M+H]+ 180.01024 predictedDeepCCS 1.0 (2019) [M+Na]+ 187.14345 predictedDeepCCS 1.0 (2019)
Targets
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1. DetailsCell 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
- 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]
2. DetailsCell 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
Drug created at June 13, 2005 13:24 / Updated at June 12, 2020 16:52