(5r)-6-(4-{[2-(3-Iodobenzyl)-3-Oxocyclohex-1-En-1-Yl]Amino}Phenyl)-5-Methyl-4,5-Dihydropyridazin-3(2h)-One

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 Number
DB01640  (EXPT00272)
Type
Small Molecule
Groups
Experimental
Description
Not Available
Structure
Thumb
Synonyms
Not Available
Categories
Not Available
UNII
Not Available
CAS number
Not Available
Weight
Average: 513.3707
Monoisotopic: 513.091320447
Chemical Formula
C24H24IN3O2
InChI Key
QNURTFDBHAQRSI-OAHLLOKOSA-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-/m1/s1
IUPAC Name
3-({4-[(4R)-6-hydroxy-4-methyl-4,5-dihydropyridazin-3-yl]phenyl}amino)-2-[(3-iodophenyl)methyl]cyclohex-2-en-1-one
SMILES
[H][[email protected]@]1(C)CC(O)=NN=C1C1=CC=C(NC2=C(CC3=CC(I)=CC=C3)C(=O)CCC2)C=C1

Pharmacology

Indication
Not Available
Structured Indications
Not Available
Pharmacodynamics
Not Available
Mechanism of action
TargetActionsOrganism
UcGMP-inhibited 3',5'-cyclic phosphodiesterase BNot AvailableHuman
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
Toxicity
Not Available
Affected organisms
Not Available
Pathways
Not Available
Pharmacogenomic Effects/ADRs
Not Available

Interactions

Drug Interactions
Not Available
Food Interactions
Not Available

References

General References
Not Available
External Links
PubChem Compound
5287540
PubChem Substance
46508247
ChemSpider
4449896
BindingDB
15337
HET
666
PDB Entries
1so2

Clinical Trials

Clinical Trials
Not Available

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
PropertyValueSource
Water Solubility0.00226 mg/mLALOGPS
logP5.12ALOGPS
logP4.99ChemAxon
logS-5.4ALOGPS
pKa (Strongest Acidic)6.61ChemAxon
pKa (Strongest Basic)1.34ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count5ChemAxon
Hydrogen Donor Count2ChemAxon
Polar Surface Area74.05 Å2ChemAxon
Rotatable Bond Count5ChemAxon
Refractivity130.46 m3·mol-1ChemAxon
Polarizability48.81 Å3ChemAxon
Number of Rings4ChemAxon
Bioavailability1ChemAxon
Rule of FiveNoChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
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)

Spectra

Mass Spec (NIST)
Not Available
Spectra
SpectrumSpectrum TypeSplash Key
Predicted MS/MS Spectrum - 10V, Positive (Annotated)Predicted LC-MS/MSNot Available
Predicted MS/MS Spectrum - 20V, Positive (Annotated)Predicted LC-MS/MSNot Available
Predicted MS/MS Spectrum - 40V, Positive (Annotated)Predicted LC-MS/MSNot Available
Predicted MS/MS Spectrum - 10V, Negative (Annotated)Predicted LC-MS/MSNot Available
Predicted MS/MS Spectrum - 20V, Negative (Annotated)Predicted LC-MS/MSNot Available
Predicted MS/MS Spectrum - 40V, Negative (Annotated)Predicted LC-MS/MSNot Available

Taxonomy

Classification
Not classified

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 metab...
Gene Name
PDE3B
Uniprot ID
Q13370
Uniprot Name
cGMP-inhibited 3',5'-cyclic phosphodiesterase B
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]

Drug created on June 13, 2005 07:24 / Updated on December 01, 2017 14:46