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Identification
Name6-(2-fluorobenzyl)-2,4-dimethyl-4,6-dihydro-5H-thieno[2',3':4,5]pyrrolo[2,3-d]pyridazin-5-one
Accession NumberDB07628
TypeSmall Molecule
GroupsExperimental
DescriptionNot Available
Structure
Thumb
SynonymsNot Available
External Identifiers Not Available
Approved Prescription ProductsNot Available
Approved Generic Prescription ProductsNot Available
Approved Over the Counter ProductsNot Available
Unapproved/Other Products Not Available
International BrandsNot Available
Brand mixturesNot Available
SaltsNot Available
CategoriesNot Available
UNIINot Available
CAS numberNot Available
WeightAverage: 327.376
Monoisotopic: 327.08416098
Chemical FormulaC17H14FN3OS
InChI KeyIEWYEWDDQWYJLU-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[6.4.0.0²,⁶]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
Pharmacology
IndicationNot Available
Structured Indications Not Available
PharmacodynamicsNot Available
Mechanism of action
TargetKindPharmacological actionActionsOrganismUniProt ID
Pyruvate kinase PKMProteinunknownNot AvailableHumanP14618 details
Related Articles
AbsorptionNot Available
Volume of distributionNot Available
Protein bindingNot Available
MetabolismNot Available
Route of eliminationNot Available
Half lifeNot Available
ClearanceNot Available
ToxicityNot Available
Affected organismsNot Available
PathwaysNot Available
SNP Mediated EffectsNot Available
SNP Mediated Adverse Drug ReactionsNot Available
Interactions
Drug InteractionsNot Available
Food InteractionsNot Available
References
Synthesis ReferenceNot Available
General ReferencesNot Available
External Links
ATC CodesNot Available
AHFS CodesNot Available
PDB EntriesNot Available
FDA labelNot Available
MSDSNot Available
ADMET
Predicted ADMET features
PropertyValueProbability
Human Intestinal Absorption+1.0
Blood Brain Barrier+0.9763
Caco-2 permeable+0.5684
P-glycoprotein substrateSubstrate0.5174
P-glycoprotein inhibitor INon-inhibitor0.6664
P-glycoprotein inhibitor IINon-inhibitor0.5362
Renal organic cation transporterInhibitor0.5
CYP450 2C9 substrateNon-substrate0.8072
CYP450 2D6 substrateNon-substrate0.7372
CYP450 3A4 substrateSubstrate0.7478
CYP450 1A2 substrateInhibitor0.8166
CYP450 2C9 inhibitorInhibitor0.6502
CYP450 2D6 inhibitorNon-inhibitor0.8613
CYP450 2C19 inhibitorInhibitor0.8665
CYP450 3A4 inhibitorInhibitor0.7476
CYP450 inhibitory promiscuityHigh CYP Inhibitory Promiscuity0.9094
Ames testNon AMES toxic0.6193
CarcinogenicityNon-carcinogens0.8794
BiodegradationNot ready biodegradable1.0
Rat acute toxicity2.4444 LD50, mol/kg Not applicable
hERG inhibition (predictor I)Weak inhibitor0.9791
hERG inhibition (predictor II)Inhibitor0.5129
ADMET data is predicted using admetSAR, a free tool for evaluating chemical ADMET properties. (23092397 )
Pharmacoeconomics
ManufacturersNot Available
PackagersNot Available
Dosage formsNot Available
PricesNot Available
PatentsNot Available
Properties
StateSolid
Experimental PropertiesNot Available
Predicted Properties
PropertyValueSource
Water Solubility0.0528 mg/mLALOGPS
logP3.09ALOGPS
logP3.86ChemAxon
logS-3.8ALOGPS
pKa (Strongest Basic)-2.5ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count2ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area37.6 Å2ChemAxon
Rotatable Bond Count2ChemAxon
Refractivity89.71 m3·mol-1ChemAxon
Polarizability33.64 Å3ChemAxon
Number of Rings4ChemAxon
Bioavailability1ChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleYesChemAxon
Spectra
Mass Spec (NIST)Not Available
SpectraNot Available
Taxonomy
DescriptionThis compound belongs to the class of organic compounds known as phenylmethylamines. These are compounds containing a phenylmethtylamine moiety, which consists of a phenyl group substituted by an methanamine.
KingdomOrganic compounds
Super ClassBenzenoids
ClassBenzene and substituted derivatives
Sub ClassPhenylmethylamines
Direct ParentPhenylmethylamines
Alternative Parents
Substituents
  • 2,3,5-trisubstituted thiophene
  • Phenylmethylamine
  • Pyridazinone
  • Halobenzene
  • Fluorobenzene
  • Substituted pyrrole
  • Pyridazine
  • N-methylpyrrole
  • Aryl halide
  • Aryl fluoride
  • Heteroaromatic compound
  • Thiophene
  • Pyrrole
  • Lactam
  • Azacycle
  • Organoheterocyclic compound
  • Hydrocarbon derivative
  • Organooxygen compound
  • Organonitrogen compound
  • Organofluoride
  • Organohalogen compound
  • Aromatic heteropolycyclic compound
Molecular FrameworkAromatic heteropolycyclic compounds
External DescriptorsNot Available

Targets

Kind
Protein
Organism
Human
Pharmacological action
unknown
General Function:
Pyruvate kinase activity
Specific Function:
Glycolytic enzyme that catalyzes the transfer of a phosphoryl group from phosphoenolpyruvate (PEP) to ADP, generating ATP. Stimulates POU5F1-mediated transcriptional activation. Plays a general role in caspase independent cell death of tumor cells. The ratio betwween the highly active tetrameric form and nearly inactive dimeric form determines whether glucose carbons are channeled to biosynthet...
Gene Name:
PKM
Uniprot ID:
P14618
Molecular Weight:
57936.38 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. [PubMed:10592235 ]
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Drug created on September 15, 2010 15:24 / Updated on August 17, 2016 12:24