2-Butyl-5,6-Dihydro-1h-Imidazo[4,5-D]Pyridazine-4,7-Dione
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Identification
- Generic Name
- 2-Butyl-5,6-Dihydro-1h-Imidazo[4,5-D]Pyridazine-4,7-Dione
- DrugBank Accession Number
- DB02441
- Background
Not Available
- Type
- Small Molecule
- Groups
- Experimental
- Structure
- Weight
- Average: 208.2172
Monoisotopic: 208.096025648 - Chemical Formula
- C9H12N4O2
- Synonyms
- Not Available
Pharmacology
- Indication
Not Available
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- Pharmacodynamics
Not Available
- Mechanism of action
Target Actions Organism UQueuine tRNA-ribosyltransferase Not Available Zymomonas mobilis subsp. mobilis (strain ATCC 31821 / ZM4 / CP4) - 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 pyridazinones. These are compounds containing a pyridazine ring which bears a ketone.
- Kingdom
- Organic compounds
- Super Class
- Organoheterocyclic compounds
- Class
- Diazines
- Sub Class
- Pyridazines and derivatives
- Direct Parent
- Pyridazinones
- Alternative Parents
- Vinylogous amides / Imidazoles / Heteroaromatic compounds / Lactams / Azacyclic compounds / Organopnictogen compounds / Organooxygen compounds / Organonitrogen compounds / Organic oxides / Hydrocarbon derivatives
- Substituents
- Aromatic heteropolycyclic compound / Azacycle / Azole / Heteroaromatic compound / Hydrocarbon derivative / Imidazole / Lactam / Organic nitrogen compound / Organic oxide / Organic oxygen compound
- Molecular Framework
- Aromatic heteropolycyclic compounds
- External Descriptors
- imidazopyridazine (CHEBI:41022)
- Affected organisms
- Not Available
Chemical Identifiers
- UNII
- 917N15H9XX
- CAS number
- Not Available
- InChI Key
- DQHJYYALMHIEAH-UHFFFAOYSA-N
- InChI
- InChI=1S/C9H12N4O2/c1-2-3-4-5-10-6-7(11-5)9(15)13-12-8(6)14/h2-4H2,1H3,(H,10,11)(H,12,14)(H,13,15)
- IUPAC Name
- 2-butyl-1H,4H,5H,6H,7H-imidazo[4,5-d]pyridazine-4,7-dione
- SMILES
- CCCCC1=NC2=C(N1)C(=O)NNC2=O
References
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 0.47 mg/mL ALOGPS logP 0.5 ALOGPS logP 0.015 Chemaxon logS -2.6 ALOGPS pKa (Strongest Acidic) 5.54 Chemaxon pKa (Strongest Basic) 0.046 Chemaxon Physiological Charge -1 Chemaxon Hydrogen Acceptor Count 3 Chemaxon Hydrogen Donor Count 3 Chemaxon Polar Surface Area 86.88 Å2 Chemaxon Rotatable Bond Count 3 Chemaxon Refractivity 53.34 m3·mol-1 Chemaxon Polarizability 21.3 Å3 Chemaxon Number of Rings 2 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 + 0.9295 Caco-2 permeable - 0.6494 P-glycoprotein substrate Substrate 0.6849 P-glycoprotein inhibitor I Non-inhibitor 0.8912 P-glycoprotein inhibitor II Non-inhibitor 0.9905 Renal organic cation transporter Non-inhibitor 0.8987 CYP450 2C9 substrate Non-substrate 0.8016 CYP450 2D6 substrate Non-substrate 0.8123 CYP450 3A4 substrate Non-substrate 0.5666 CYP450 1A2 substrate Non-inhibitor 0.6986 CYP450 2C9 inhibitor Non-inhibitor 0.7018 CYP450 2D6 inhibitor Non-inhibitor 0.8877 CYP450 2C19 inhibitor Non-inhibitor 0.7503 CYP450 3A4 inhibitor Non-inhibitor 0.8855 CYP450 inhibitory promiscuity Low CYP Inhibitory Promiscuity 0.8323 Ames test Non AMES toxic 0.6432 Carcinogenicity Non-carcinogens 0.8973 Biodegradation Not ready biodegradable 0.9607 Rat acute toxicity 2.5145 LD50, mol/kg Not applicable hERG inhibition (predictor I) Weak inhibitor 0.8883 hERG inhibition (predictor II) Non-inhibitor 0.8772
Spectra
- Mass Spec (NIST)
- Not Available
- Spectra
Spectrum Spectrum Type Splash Key Predicted GC-MS Spectrum - GC-MS Predicted GC-MS splash10-004l-4910000000-e4883b80c5a27e6c9bbe Predicted MS/MS Spectrum - 10V, Positive (Annotated) Predicted LC-MS/MS splash10-0a4i-0090000000-04d873b5b1978e78f16a Predicted MS/MS Spectrum - 10V, Negative (Annotated) Predicted LC-MS/MS splash10-0a6r-0790000000-3a505f4bc83688d328b8 Predicted MS/MS Spectrum - 20V, Positive (Annotated) Predicted LC-MS/MS splash10-0a4i-0690000000-59d001fe1abc3c047e02 Predicted MS/MS Spectrum - 20V, Negative (Annotated) Predicted LC-MS/MS splash10-0a4i-0690000000-99b7886789f80ee1dbac Predicted MS/MS Spectrum - 40V, Positive (Annotated) Predicted LC-MS/MS splash10-00xr-1900000000-24cb0b9f5c612139058f Predicted MS/MS Spectrum - 40V, Negative (Annotated) Predicted LC-MS/MS splash10-002f-3900000000-14a915e9f729d1961c42 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]- 154.2297171 predictedDarkChem Lite v0.1.0 [M-H]- 146.77025 predictedDeepCCS 1.0 (2019) [M+H]+ 154.7115171 predictedDarkChem Lite v0.1.0 [M+H]+ 149.96152 predictedDeepCCS 1.0 (2019) [M+Na]+ 154.7428171 predictedDarkChem Lite v0.1.0 [M+Na]+ 158.48828 predictedDeepCCS 1.0 (2019)
Targets
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1. DetailsQueuine tRNA-ribosyltransferase
- Kind
- Protein
- Organism
- Zymomonas mobilis subsp. mobilis (strain ATCC 31821 / ZM4 / CP4)
- Pharmacological action
- Unknown
- General Function
- Queuine trna-ribosyltransferase activity
- Specific Function
- Exchanges the guanine residue with 7-aminomethyl-7-deazaguanine in tRNAs with GU(N) anticodons (tRNA-Asp, -Asn, -His and -Tyr). After this exchange, a cyclopentendiol moiety is attached to the 7-am...
- Gene Name
- tgt
- Uniprot ID
- P28720
- Uniprot Name
- Queuine tRNA-ribosyltransferase
- Molecular Weight
- 42842.235 Da
References
- Overington JP, Al-Lazikani B, Hopkins AL: How many drug targets are there? Nat Rev Drug Discov. 2006 Dec;5(12):993-6. [Article]
- 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]
- 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 June 13, 2005 13:24 / Updated at July 02, 2020 13:16