4-(1-Benzyl-3-Carbamoylmethyl-2-Methyl-1h-Indol-5-Yloxy)-Butyric Acid
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Identification
- Generic Name
- 4-(1-Benzyl-3-Carbamoylmethyl-2-Methyl-1h-Indol-5-Yloxy)-Butyric Acid
- DrugBank Accession Number
- DB02936
- Background
Not Available
- Type
- Small Molecule
- Groups
- Experimental
- Structure
- Weight
- Average: 380.437
Monoisotopic: 380.173607266 - Chemical Formula
- C22H24N2O4
- Synonyms
- Not Available
Pharmacology
- Indication
Not Available
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- Pharmacodynamics
Not Available
- Mechanism of action
Target Actions Organism UPhospholipase A2, membrane associated 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
- Chemical TaxonomyProvided by Classyfire
- Description
- This compound belongs to the class of organic compounds known as n-alkylindoles. These are compounds containing an indole moiety that carries an alkyl chain at the 1-position.
- Kingdom
- Organic compounds
- Super Class
- Organoheterocyclic compounds
- Class
- Indoles and derivatives
- Sub Class
- N-alkylindoles
- Direct Parent
- N-alkylindoles
- Alternative Parents
- 3-alkylindoles / Alkyl aryl ethers / Substituted pyrroles / Benzene and substituted derivatives / Heteroaromatic compounds / Primary carboxylic acid amides / Monocarboxylic acids and derivatives / Carboxylic acids / Azacyclic compounds / Organopnictogen compounds show 4 more
- Substituents
- 3-alkylindole / Alkyl aryl ether / Aromatic heteropolycyclic compound / Azacycle / Benzenoid / Carbonyl group / Carboxamide group / Carboxylic acid / Carboxylic acid derivative / Ether show 15 more
- Molecular Framework
- Aromatic heteropolycyclic compounds
- External Descriptors
- Not Available
- Affected organisms
- Not Available
Chemical Identifiers
- UNII
- Not Available
- CAS number
- Not Available
- InChI Key
- STENXUCYNKOBHJ-UHFFFAOYSA-N
- InChI
- InChI=1S/C22H24N2O4/c1-15-18(13-21(23)25)19-12-17(28-11-5-8-22(26)27)9-10-20(19)24(15)14-16-6-3-2-4-7-16/h2-4,6-7,9-10,12H,5,8,11,13-14H2,1H3,(H2,23,25)(H,26,27)
- IUPAC Name
- 4-{[1-benzyl-3-(carbamoylmethyl)-2-methyl-1H-indol-5-yl]oxy}butanoic acid
- SMILES
- CC1=C(CC(N)=O)C2=C(C=CC(OCCCC(O)=O)=C2)N1CC1=CC=CC=C1
References
- General References
- Not Available
- External Links
- PubChem Compound
- 3710
- PubChem Substance
- 46504907
- ChemSpider
- 3579
- BindingDB
- 50055291
- ChEMBL
- CHEMBL356752
- ZINC
- ZINC000002046971
- PDBe Ligand
- 6IN
- PDB Entries
- 1db5
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 0.00529 mg/mL ALOGPS logP 3.23 ALOGPS logP 2.9 Chemaxon logS -4.9 ALOGPS pKa (Strongest Acidic) 4.14 Chemaxon pKa (Strongest Basic) -2.5 Chemaxon Physiological Charge -1 Chemaxon Hydrogen Acceptor Count 4 Chemaxon Hydrogen Donor Count 2 Chemaxon Polar Surface Area 94.55 Å2 Chemaxon Rotatable Bond Count 9 Chemaxon Refractivity 106.94 m3·mol-1 Chemaxon Polarizability 41.7 Å3 Chemaxon Number of Rings 3 Chemaxon Bioavailability 1 Chemaxon Rule of Five Yes Chemaxon Ghose Filter Yes Chemaxon Veber's Rule No Chemaxon MDDR-like Rule Yes Chemaxon - Predicted ADMET Features
Property Value Probability Human Intestinal Absorption + 0.9041 Blood Brain Barrier + 0.5119 Caco-2 permeable - 0.7733 P-glycoprotein substrate Substrate 0.7329 P-glycoprotein inhibitor I Non-inhibitor 0.8622 P-glycoprotein inhibitor II Non-inhibitor 0.7292 Renal organic cation transporter Non-inhibitor 0.5606 CYP450 2C9 substrate Non-substrate 0.7844 CYP450 2D6 substrate Non-substrate 0.7282 CYP450 3A4 substrate Substrate 0.5893 CYP450 1A2 substrate Non-inhibitor 0.7967 CYP450 2C9 inhibitor Non-inhibitor 0.7294 CYP450 2D6 inhibitor Non-inhibitor 0.8651 CYP450 2C19 inhibitor Non-inhibitor 0.5062 CYP450 3A4 inhibitor Inhibitor 0.5729 CYP450 inhibitory promiscuity High CYP Inhibitory Promiscuity 0.655 Ames test Non AMES toxic 0.8478 Carcinogenicity Non-carcinogens 0.9424 Biodegradation Not ready biodegradable 0.8776 Rat acute toxicity 2.1464 LD50, mol/kg Not applicable hERG inhibition (predictor I) Weak inhibitor 0.9734 hERG inhibition (predictor II) Inhibitor 0.5447
Spectra
- Mass Spec (NIST)
- Not Available
- Spectra
Spectrum Spectrum Type Splash Key Predicted MS/MS Spectrum - 10V, Positive (Annotated) Predicted LC-MS/MS splash10-01q9-2009000000-6facc84eca581abbc930 Predicted MS/MS Spectrum - 10V, Negative (Annotated) Predicted LC-MS/MS splash10-0006-6097000000-dd9c40336e118efd46be Predicted MS/MS Spectrum - 20V, Positive (Annotated) Predicted LC-MS/MS splash10-03g3-1059000000-89cf4d6486d342b27c04 Predicted MS/MS Spectrum - 20V, Negative (Annotated) Predicted LC-MS/MS splash10-0006-9083000000-e5b248682dd5f9476426 Predicted MS/MS Spectrum - 40V, Positive (Annotated) Predicted LC-MS/MS splash10-0f7o-3090000000-3fa25d0d54d3ec7866d8 Predicted MS/MS Spectrum - 40V, Negative (Annotated) Predicted LC-MS/MS splash10-0006-9030000000-c8c07091588bb7da6f99 Predicted 1H NMR Spectrum 1D NMR Not Applicable Predicted 13C NMR Spectrum 1D NMR Not Applicable - Chromatographic Properties
Collision Cross Sections (CCS)
Adduct CCS Value (Å2) Source type Source [M-H]- 189.54373 predictedDeepCCS 1.0 (2019) [M+H]+ 191.90173 predictedDeepCCS 1.0 (2019) [M+Na]+ 199.15826 predictedDeepCCS 1.0 (2019)
Targets
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1. DetailsPhospholipase A2, membrane associated
- Kind
- Protein
- Organism
- Humans
- Pharmacological action
- Unknown
- General Function
- Phospholipid binding
- Specific Function
- Thought to participate in the regulation of the phospholipid metabolism in biomembranes including eicosanoid biosynthesis. Catalyzes the calcium-dependent hydrolysis of the 2-acyl groups in 3-sn-ph...
- Gene Name
- PLA2G2A
- Uniprot ID
- P14555
- Uniprot Name
- Phospholipase A2, membrane associated
- Molecular Weight
- 16082.525 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. [Article]
- 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. [Article]
- 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. [Article]
Drug created at June 13, 2005 13:24 / Updated at June 12, 2020 16:52