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Identification
Name(5r)-6-(4-{[2-(3-Iodobenzyl)-3-Oxocyclohex-1-En-1-Yl]Amino}Phenyl)-5-Methyl-4,5-Dihydropyridazin-3(2h)-One
Accession NumberDB01640  (EXPT00272)
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: 513.3707
Monoisotopic: 513.091320447
Chemical FormulaC24H24IN3O2
InChI KeyQNURTFDBHAQRSI-HNNXBMFYSA-N
InChI
InChI=1S/C24H24IN3O2/c1-15-12-23(30)27-28-24(15)17-8-10-19(11-9-17)26-21-6-3-7-22(29)20(21)14-16-4-2-5-18(25)13-16/h2,4-5,8-11,13,15,26H,3,6-7,12,14H2,1H3,(H,27,30)/t15-/m0/s1
IUPAC Name
(5S)-6-[4-({2-[(3-iodophenyl)methyl]-3-oxocyclohex-1-en-1-yl}amino)phenyl]-5-methyl-2,3,4,5-tetrahydropyridazin-3-one
SMILES
C[[email protected]]1CC(=O)NN=C1C1=CC=C(NC2=C(CC3=CC=CC(I)=C3)C(=O)CCC2)C=C1
Pharmacology
IndicationNot Available
Structured Indications Not Available
PharmacodynamicsNot Available
Mechanism of action
TargetKindPharmacological actionActionsOrganismUniProt ID
cGMP-inhibited 3',5'-cyclic phosphodiesterase BProteinunknownNot AvailableHumanQ13370 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 Entries
FDA labelNot Available
MSDSNot Available
ADMET
Predicted ADMET features
PropertyValueProbability
Human Intestinal Absorption+0.9492
Blood Brain Barrier+0.8496
Caco-2 permeable-0.5797
P-glycoprotein substrateSubstrate0.6791
P-glycoprotein inhibitor IInhibitor0.8939
P-glycoprotein inhibitor IIInhibitor0.5224
Renal organic cation transporterNon-inhibitor0.7546
CYP450 2C9 substrateNon-substrate0.7934
CYP450 2D6 substrateNon-substrate0.8149
CYP450 3A4 substrateSubstrate0.6466
CYP450 1A2 substrateNon-inhibitor0.6603
CYP450 2C9 inhibitorInhibitor0.5263
CYP450 2D6 inhibitorNon-inhibitor0.8789
CYP450 2C19 inhibitorInhibitor0.5673
CYP450 3A4 inhibitorNon-inhibitor0.6741
CYP450 inhibitory promiscuityHigh CYP Inhibitory Promiscuity0.8731
Ames testNon AMES toxic0.5824
CarcinogenicityNon-carcinogens0.7878
BiodegradationNot ready biodegradable1.0
Rat acute toxicity2.5036 LD50, mol/kg Not applicable
hERG inhibition (predictor I)Weak inhibitor0.5928
hERG inhibition (predictor II)Non-inhibitor0.5995
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 Solubility0.00239 mg/mLALOGPS
logP4.78ALOGPS
logP4.57ChemAxon
logS-5.3ALOGPS
pKa (Strongest Acidic)11.79ChemAxon
pKa (Strongest Basic)5.76ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count4ChemAxon
Hydrogen Donor Count2ChemAxon
Polar Surface Area70.56 Å2ChemAxon
Rotatable Bond Count5ChemAxon
Refractivity129.94 m3·mol-1ChemAxon
Polarizability48.34 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 substituted anilines. These are organic compound containing an aniline group substituted at one or more positions.
KingdomOrganic compounds
Super ClassBenzenoids
ClassBenzene and substituted derivatives
Sub ClassAnilines
Direct ParentSubstituted anilines
Alternative Parents
Substituents
  • Substituted aniline
  • Pyridazinone
  • Iodobenzene
  • Halobenzene
  • Pyridazine
  • Aryl iodide
  • Aryl halide
  • Vinylogous amide
  • Cyclic ketone
  • Ketone
  • Carboxamide group
  • Azacycle
  • Organoheterocyclic compound
  • Enamine
  • Carboxylic acid derivative
  • Hydrocarbon derivative
  • Organooxygen compound
  • Organonitrogen compound
  • Organoiodide
  • Organohalogen compound
  • Carbonyl group
  • Amine
  • Aromatic heteromonocyclic compound
Molecular FrameworkAromatic heteromonocyclic compounds
External DescriptorsNot Available

Targets

Kind
Protein
Organism
Human
Pharmacological action
unknown
General Function:
Protein kinase b binding
Specific Function:
Cyclic nucleotide phosphodiesterase with a dual-specificity for the second messengers cAMP and cGMP, which are key regulators of many important physiological processes. May play a role in fat metabolism. Regulates cAMP binding of RAPGEF3. Through simultaneous binding to RAPGEF3 and PIK3R6 assembles a signaling complex in which the PI3K gamma complex is activated by RAPGEF3 and which is involved...
Gene Name:
PDE3B
Uniprot ID:
Q13370
Molecular Weight:
124332.145 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. [PubMed:17139284 ]
  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. [PubMed:17016423 ]
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Drug created on June 13, 2005 07:24 / Updated on August 17, 2016 12:23