2-[2-(1,3-Dioxo-1,3-Dihydro-2h-Isoindol-2-Yl)Ethyl]-4-(4'-Ethoxy-1,1'-Biphenyl-4-Yl)-4-Oxobutanoic Acid
Identification
- Name
- 2-[2-(1,3-Dioxo-1,3-Dihydro-2h-Isoindol-2-Yl)Ethyl]-4-(4'-Ethoxy-1,1'-Biphenyl-4-Yl)-4-Oxobutanoic Acid
- Accession Number
- DB04405
- Description
- Not Available
- Type
- Small Molecule
- Groups
- Experimental
- Structure
Structure for 2-[2-(1,3-Dioxo-1,3-Dihydro-2h-Isoindol-2-Yl)Ethyl]-4-(4'-Ethoxy-1,1'-Biphenyl-4-Yl)-4-Oxobutanoic Acid (DB04405)
- Weight
- Average: 471.5012
Monoisotopic: 471.168187537 - Chemical Formula
- C28H25NO6
- Synonyms
- Not Available
Pharmacology
Accelerate your drug discovery research with the industry’s only fully connected ADMET dataset, ideal for:Accelerate your drug discovery research with our fully connected ADMET dataset- Indication
- Not Available
- Contraindications & Blackbox Warnings
Contraindications & Blackbox WarningsWith our commercial data, access important information on dangerous risks, contraindications, and adverse effects.Our Blackbox Warnings cover Risks, Contraindications, and Adverse Effects- Pharmacodynamics
- Not Available
- Mechanism of action
Target Actions Organism UMacrophage metalloelastase 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
Reduce medical errorsand improve treatment outcomes with our comprehensive & structured data on drug adverse effects.Reduce medical errors & improve treatment outcomes with our adverse effects data- Toxicity
- Not Available
- Affected organisms
- 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 alkyl-phenylketones. These are aromatic compounds containing a ketone substituted by one alkyl group, and a phenyl group.
- Kingdom
- Organic compounds
- Super Class
- Organic oxygen compounds
- Class
- Organooxygen compounds
- Sub Class
- Carbonyl compounds
- Direct Parent
- Alkyl-phenylketones
- Alternative Parents
- Biphenyls and derivatives / Phthalimides / Butyrophenones / Isoindoles / Gamma-keto acids and derivatives / Phenol ethers / Phenoxy compounds / Benzoyl derivatives / Aryl alkyl ketones / Alkyl aryl ethers show 8 more
- Substituents
- Alkyl aryl ether / Alkyl-phenylketone / Aromatic heteropolycyclic compound / Aryl alkyl ketone / Azacycle / Benzenoid / Benzoyl / Biphenyl / Butyrophenone / Carboxylic acid show 21 more
- Molecular Framework
- Aromatic heteropolycyclic compounds
- External Descriptors
- Not Available
Chemical Identifiers
- UNII
- Not Available
- CAS number
- Not Available
- InChI Key
- AQYSXARQCHHHLK-NRFANRHFSA-N
- InChI
- InChI=1S/C28H25NO6/c1-2-35-22-13-11-19(12-14-22)18-7-9-20(10-8-18)25(30)17-21(28(33)34)15-16-29-26(31)23-5-3-4-6-24(23)27(29)32/h3-14,21H,2,15-17H2,1H3,(H,33,34)/t21-/m0/s1
- IUPAC Name
- (2S)-2-[2-(1,3-dioxo-2,3-dihydro-1H-isoindol-2-yl)ethyl]-4-[4-(4-ethoxyphenyl)phenyl]-4-oxobutanoic acid
- SMILES
- [H][C@](CCN1C(=O)C2=CC=CC=C2C1=O)(CC(=O)C1=CC=C(C=C1)C1=CC=C(OCC)C=C1)C(O)=O
References
- General References
- Not Available
- External Links
- PubChem Compound
- 448384
- PubChem Substance
- 46506783
- ChemSpider
- 395202
- ZINC
- ZINC000000602705
- PDBe Ligand
- DEO
- PDB Entries
- 1ros
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 0.000986 mg/mL ALOGPS logP 4.16 ALOGPS logP 4.19 ChemAxon logS -5.7 ALOGPS pKa (Strongest Acidic) 3.8 ChemAxon pKa (Strongest Basic) -4.8 ChemAxon Physiological Charge -1 ChemAxon Hydrogen Acceptor Count 6 ChemAxon Hydrogen Donor Count 1 ChemAxon Polar Surface Area 100.98 Å2 ChemAxon Rotatable Bond Count 10 ChemAxon Refractivity 130.76 m3·mol-1 ChemAxon Polarizability 50.79 Å3 ChemAxon Number of Rings 4 ChemAxon Bioavailability 1 ChemAxon Rule of Five Yes ChemAxon Ghose Filter No ChemAxon Veber's Rule No ChemAxon MDDR-like Rule Yes ChemAxon - Predicted ADMET Features
Property Value Probability Human Intestinal Absorption + 0.9911 Blood Brain Barrier + 0.9273 Caco-2 permeable - 0.6079 P-glycoprotein substrate Substrate 0.6487 P-glycoprotein inhibitor I Non-inhibitor 0.7088 P-glycoprotein inhibitor II Non-inhibitor 0.7705 Renal organic cation transporter Non-inhibitor 0.5869 CYP450 2C9 substrate Non-substrate 0.7499 CYP450 2D6 substrate Non-substrate 0.7736 CYP450 3A4 substrate Substrate 0.6473 CYP450 1A2 substrate Non-inhibitor 0.8896 CYP450 2C9 inhibitor Non-inhibitor 0.7174 CYP450 2D6 inhibitor Non-inhibitor 0.8291 CYP450 2C19 inhibitor Non-inhibitor 0.6639 CYP450 3A4 inhibitor Non-inhibitor 0.8246 CYP450 inhibitory promiscuity High CYP Inhibitory Promiscuity 0.6997 Ames test Non AMES toxic 0.7902 Carcinogenicity Non-carcinogens 0.9163 Biodegradation Not ready biodegradable 0.6164 Rat acute toxicity 2.3021 LD50, mol/kg Not applicable hERG inhibition (predictor I) Weak inhibitor 0.9517 hERG inhibition (predictor II) Non-inhibitor 0.5635
Spectra
- Mass Spec (NIST)
- Not Available
- Spectra
Spectrum Spectrum Type Splash Key Predicted MS/MS Spectrum - 10V, Positive (Annotated) Predicted LC-MS/MS Not Available Predicted MS/MS Spectrum - 20V, Positive (Annotated) Predicted LC-MS/MS Not Available Predicted MS/MS Spectrum - 40V, Positive (Annotated) Predicted LC-MS/MS Not Available Predicted MS/MS Spectrum - 10V, Negative (Annotated) Predicted LC-MS/MS Not Available Predicted MS/MS Spectrum - 20V, Negative (Annotated) Predicted LC-MS/MS Not Available Predicted MS/MS Spectrum - 40V, Negative (Annotated) Predicted LC-MS/MS Not Available
Targets
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- Kind
- Protein
- Organism
- Humans
- Pharmacological action
- Unknown
- General Function
- Zinc ion binding
- Specific Function
- May be involved in tissue injury and remodeling. Has significant elastolytic activity. Can accept large and small amino acids at the P1' site, but has a preference for leucine. Aromatic or hydropho...
- Gene Name
- MMP12
- Uniprot ID
- P39900
- Uniprot Name
- Macrophage metalloelastase
- Molecular Weight
- 54001.175 Da
References
- 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]
- 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 13:24 / Updated on June 12, 2020 16:52