Explore a selection of our essential drug information below, or:
Identification
- Generic Name
- 6-(2-fluorobenzyl)-2,4-dimethyl-4,6-dihydro-5H-thieno[2',3':4,5]pyrrolo[2,3-d]pyridazin-5-one
- DrugBank Accession Number
- DB07628
- Background
Not Available
- Type
- Small Molecule
- Groups
- Experimental
- Structure
Structure for 6-(2-fluorobenzyl)-2,4-dimethyl-4,6-dihydro-5H-thieno[2',3':4,5]pyrrolo[2,3-d]pyridazin-5-one (DB07628)
- Weight
- Average: 327.376
Monoisotopic: 327.08416098 - Chemical Formula
- C17H14FN3OS
- Synonyms
- Not Available
Pharmacology
- Indication
Not Available
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Not Available
- Mechanism of action
Target Actions Organism UPyruvate kinase PKM Not Available Humans - 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 thienopyrroles. These are heterocyclic compounds containing a thiophene ring fused to a pyrrole ring. Thiophene is 5-membered ring consisting of four carbon atoms and one sulfur atom. Pyrrole is 5-membered ring consisting of four carbon atoms and one nitrogen atom.
- Kingdom
- Organic compounds
- Super Class
- Organoheterocyclic compounds
- Class
- Thienopyrroles
- Sub Class
- Not Available
- Direct Parent
- Thienopyrroles
- Alternative Parents
- 2,3,5-trisubstituted thiophenes / Pyridazinones / Fluorobenzenes / N-methylpyrroles / Aryl fluorides / Heteroaromatic compounds / Lactams / Azacyclic compounds / Organopnictogen compounds / Organooxygen compounds show 4 more
- Substituents
- 2,3,5-trisubstituted thiophene / Aromatic heteropolycyclic compound / Aryl fluoride / Aryl halide / Azacycle / Benzenoid / Fluorobenzene / Halobenzene / Heteroaromatic compound / Hydrocarbon derivative show 17 more
- Molecular Framework
- Aromatic heteropolycyclic compounds
- External Descriptors
- Not Available
- Affected organisms
- Not Available
Chemical Identifiers
- UNII
- Not Available
- CAS number
- Not Available
- InChI Key
- IEWYEWDDQWYJLU-UHFFFAOYSA-N
- InChI
- InChI=1S/C17H14FN3OS/c1-10-7-14-16(23-10)12-8-19-21(17(22)15(12)20(14)2)9-11-5-3-4-6-13(11)18/h3-8H,9H2,1-2H3
- IUPAC Name
- 10-[(2-fluorophenyl)methyl]-4,7-dimethyl-3-thia-7,10,11-triazatricyclo[6.4.0.0^{2,6}]dodeca-1(8),2(6),4,11-tetraen-9-one
- SMILES
- CN1C2=C(SC(C)=C2)C2=C1C(=O)N(CC1=CC=CC=C1F)N=C2
References
- General References
- Not Available
- External Links
- PubChem Compound
- 654376
- PubChem Substance
- 99444099
- ChemSpider
- 568868
- ChEBI
- 93430
- ChEMBL
- CHEMBL1084625
- ZINC
- ZINC000001350599
- PDBe Ligand
- D8G
Clinical Trials
- Clinical Trials
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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 0.0528 mg/mL ALOGPS logP 3.09 ALOGPS logP 3.86 Chemaxon logS -3.8 ALOGPS pKa (Strongest Basic) -2.4 Chemaxon Physiological Charge 0 Chemaxon Hydrogen Acceptor Count 2 Chemaxon Hydrogen Donor Count 0 Chemaxon Polar Surface Area 37.6 Å2 Chemaxon Rotatable Bond Count 2 Chemaxon Refractivity 89.71 m3·mol-1 Chemaxon Polarizability 33.64 Å3 Chemaxon Number of Rings 4 Chemaxon Bioavailability 1 Chemaxon Rule of Five Yes Chemaxon Ghose Filter Yes Chemaxon Veber's Rule Yes Chemaxon MDDR-like Rule No Chemaxon - Predicted ADMET Features
Property Value Probability Human Intestinal Absorption + 1.0 Blood Brain Barrier + 0.9763 Caco-2 permeable + 0.5684 P-glycoprotein substrate Substrate 0.5174 P-glycoprotein inhibitor I Non-inhibitor 0.6664 P-glycoprotein inhibitor II Non-inhibitor 0.5362 Renal organic cation transporter Inhibitor 0.5 CYP450 2C9 substrate Non-substrate 0.8072 CYP450 2D6 substrate Non-substrate 0.7372 CYP450 3A4 substrate Substrate 0.7478 CYP450 1A2 substrate Inhibitor 0.8166 CYP450 2C9 inhibitor Inhibitor 0.6502 CYP450 2D6 inhibitor Non-inhibitor 0.8613 CYP450 2C19 inhibitor Inhibitor 0.8665 CYP450 3A4 inhibitor Inhibitor 0.7476 CYP450 inhibitory promiscuity High CYP Inhibitory Promiscuity 0.9094 Ames test Non AMES toxic 0.6193 Carcinogenicity Non-carcinogens 0.8794 Biodegradation Not ready biodegradable 1.0 Rat acute toxicity 2.4444 LD50, mol/kg Not applicable hERG inhibition (predictor I) Weak inhibitor 0.9791 hERG inhibition (predictor II) Inhibitor 0.5129
Spectra
- Mass Spec (NIST)
- Not Available
- Spectra
Spectrum Spectrum Type Splash Key Predicted GC-MS Spectrum - GC-MS Predicted GC-MS splash10-0a4i-0912000000-d97b28c0e62570fdb025 Predicted MS/MS Spectrum - 10V, Positive (Annotated) Predicted LC-MS/MS splash10-004i-0009000000-148c73c27c5396183b2c Predicted MS/MS Spectrum - 10V, Negative (Annotated) Predicted LC-MS/MS splash10-004i-0009000000-36683521f80110642a88 Predicted MS/MS Spectrum - 20V, Positive (Annotated) Predicted LC-MS/MS splash10-004i-0009000000-a39f45491bfd23b57cc1 Predicted MS/MS Spectrum - 20V, Negative (Annotated) Predicted LC-MS/MS splash10-004i-0029000000-f38c2e135b19649d1708 Predicted MS/MS Spectrum - 40V, Positive (Annotated) Predicted LC-MS/MS splash10-0ke9-6954000000-a76f971fe1f0592f3104 Predicted MS/MS Spectrum - 40V, Negative (Annotated) Predicted LC-MS/MS splash10-0uec-0090000000-fa3bce2de1a6635653f1 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]- 167.47589 predictedDeepCCS 1.0 (2019) [M+H]+ 169.83391 predictedDeepCCS 1.0 (2019) [M+Na]+ 175.92705 predictedDeepCCS 1.0 (2019)
Targets
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- Kind
- Protein
- Organism
- Humans
- Pharmacological action
- Unknown
- General Function
- Catalyzes the final rate-limiting step of glycolysis by mediating the transfer of a phosphoryl group from phosphoenolpyruvate (PEP) to ADP, generating ATP (PubMed:15996096, PubMed:1854723, PubMed:20847263). The ratio between the highly active tetrameric form and nearly inactive dimeric form determines whether glucose carbons are channeled to biosynthetic processes or used for glycolytic ATP production (PubMed:15996096, PubMed:1854723, PubMed:20847263). The transition between the 2 forms contributes to the control of glycolysis and is important for tumor cell proliferation and survival (PubMed:15996096, PubMed:1854723, PubMed:20847263)
- Specific Function
- ATP binding
- Gene Name
- PKM
- Uniprot ID
- P14618
- Uniprot Name
- Pyruvate kinase PKM
- Molecular Weight
- 57936.38 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]
Drug created at September 15, 2010 21:24 / Updated at June 12, 2020 16:52