6-(4-{[2-(3-iodobenzyl)-3-oxocyclohex-1-en-1-yl]amino}phenyl)-5-methyl-4,5-dihydropyridazin-3(2H)-one
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Identification
- Generic Name
- 6-(4-{[2-(3-iodobenzyl)-3-oxocyclohex-1-en-1-yl]amino}phenyl)-5-methyl-4,5-dihydropyridazin-3(2H)-one
- DrugBank Accession Number
- DB01640
- Background
Not Available
- Type
- Small Molecule
- Groups
- Experimental
- Structure
- Weight
- Average: 513.3707
Monoisotopic: 513.091320447 - Chemical Formula
- C24H24IN3O2
- Synonyms
- (4R)-3-[4-[[2-[(3-Iodophenyl)methyl]-3-oxocyclohexen-1-yl]amino]phenyl]-4-methyl-4,5-dihydro-1H-pyridazin-6-one
Pharmacology
- Indication
Not Available
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- Pharmacodynamics
Not Available
- Mechanism of action
Target Actions Organism UcGMP-inhibited 3',5'-cyclic phosphodiesterase B 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
- Classification
- Not classified
- Affected organisms
- Not Available
Chemical Identifiers
- UNII
- Not Available
- CAS number
- Not Available
- 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
- (5R)-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[C@@H]1CC(=O)NN=C1C1=CC=C(NC2=C(CC3=CC(I)=CC=C3)C(=O)CCC2)C=C1
References
- General References
- Not Available
- External Links
- PDB Entries
- 1so2
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 0.00239 mg/mL ALOGPS logP 4.78 ALOGPS logP 4.57 Chemaxon logS -5.3 ALOGPS pKa (Strongest Acidic) 11.79 Chemaxon pKa (Strongest Basic) 3.09 Chemaxon Physiological Charge 0 Chemaxon Hydrogen Acceptor Count 4 Chemaxon Hydrogen Donor Count 2 Chemaxon Polar Surface Area 70.56 Å2 Chemaxon Rotatable Bond Count 5 Chemaxon Refractivity 129.94 m3·mol-1 Chemaxon Polarizability 48.74 Å3 Chemaxon Number of Rings 4 Chemaxon Bioavailability 1 Chemaxon Rule of Five No Chemaxon Ghose Filter No Chemaxon Veber's Rule No Chemaxon MDDR-like Rule No Chemaxon - Predicted ADMET Features
Property Value Probability Human Intestinal Absorption + 0.9492 Blood Brain Barrier + 0.8496 Caco-2 permeable - 0.5797 P-glycoprotein substrate Substrate 0.6791 P-glycoprotein inhibitor I Inhibitor 0.8939 P-glycoprotein inhibitor II Inhibitor 0.5224 Renal organic cation transporter Non-inhibitor 0.7546 CYP450 2C9 substrate Non-substrate 0.7934 CYP450 2D6 substrate Non-substrate 0.8149 CYP450 3A4 substrate Substrate 0.6466 CYP450 1A2 substrate Non-inhibitor 0.6603 CYP450 2C9 inhibitor Inhibitor 0.5263 CYP450 2D6 inhibitor Non-inhibitor 0.8789 CYP450 2C19 inhibitor Inhibitor 0.5673 CYP450 3A4 inhibitor Non-inhibitor 0.6741 CYP450 inhibitory promiscuity High CYP Inhibitory Promiscuity 0.8731 Ames test Non AMES toxic 0.5824 Carcinogenicity Non-carcinogens 0.7878 Biodegradation Not ready biodegradable 1.0 Rat acute toxicity 2.5036 LD50, mol/kg Not applicable hERG inhibition (predictor I) Weak inhibitor 0.5928 hERG inhibition (predictor II) Non-inhibitor 0.5995
Spectra
- Mass Spec (NIST)
- Not Available
- Spectra
- Chromatographic Properties
Collision Cross Sections (CCS)
Adduct CCS Value (Å2) Source type Source [M-H]- 209.3592 predictedDeepCCS 1.0 (2019) [M+H]+ 211.71724 predictedDeepCCS 1.0 (2019) [M+Na]+ 217.81036 predictedDeepCCS 1.0 (2019)
Targets
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- Kind
- Protein
- Organism
- Humans
- 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
Drug created at June 13, 2005 13:24 / Updated at June 12, 2020 16:51