2-[1-(4-chlorobenzoyl)-5-methoxy-2-methyl-1H-indol-3-yl]-n-[(1S)-1-(hydroxymethyl)propyl]acetamide
Identification
- Generic Name
- 2-[1-(4-chlorobenzoyl)-5-methoxy-2-methyl-1H-indol-3-yl]-n-[(1S)-1-(hydroxymethyl)propyl]acetamide
- DrugBank Accession Number
- DB07984
- Background
Not Available
- Type
- Small Molecule
- Groups
- Experimental
- Structure
Structure for 2-[1-(4-chlorobenzoyl)-5-methoxy-2-methyl-1H-indol-3-yl]-n-[(1S)-1-(hydroxymethyl)propyl]acetamide (DB07984)
- Weight
- Average: 428.909
Monoisotopic: 428.150285005 - Chemical Formula
- C23H25ClN2O4
- Synonyms
- Not Available
Pharmacology
- Indication
Not Available
Reduce drug development failure ratesBuild, train, & validate machine-learning modelswith evidence-based and structured datasets.Build, train, & validate predictive machine-learning models with structured datasets.- Contraindications & Blackbox Warnings
Avoid life-threatening adverse drug eventsImprove clinical decision support with information on contraindications & blackbox warnings, population restrictions, harmful risks, & more.Avoid life-threatening adverse drug events & improve clinical decision support.- Pharmacodynamics
Not Available
- Mechanism of action
Target Actions Organism UProstaglandin G/H synthase 1 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.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
- GKJWXEORYGBJFS-KRWDZBQOSA-N
- InChI
- InChI=1S/C23H25ClN2O4/c1-4-17(13-27)25-22(28)12-19-14(2)26(21-10-9-18(30-3)11-20(19)21)23(29)15-5-7-16(24)8-6-15/h5-11,17,27H,4,12-13H2,1-3H3,(H,25,28)/t17-/m0/s1
- IUPAC Name
- 2-[1-(4-chlorobenzoyl)-5-methoxy-2-methyl-1H-indol-3-yl]-N-[(2S)-1-hydroxybutan-2-yl]ethanimidic acid
- SMILES
- CC[C@@H](CO)NC(=O)CC1=C(C)N(C(=O)C2=CC=C(Cl)C=C2)C2=C1C=C(OC)C=C2
References
- General References
- Not Available
- External Links
- PubChem Compound
- 16741228
- PubChem Substance
- 99444455
- ChemSpider
- 20572535
- BindingDB
- 22573
- ChEMBL
- CHEMBL27784
- ZINC
- ZINC000013441196
- PDBe Ligand
- IMS
- PDB Entries
- 2oyu
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 0.00371 mg/mL ALOGPS logP 3.93 ALOGPS logP 4.02 Chemaxon logS -5.1 ALOGPS pKa (Strongest Acidic) 5.23 Chemaxon pKa (Strongest Basic) 3.08 Chemaxon Physiological Charge 0 Chemaxon Hydrogen Acceptor Count 5 Chemaxon Hydrogen Donor Count 2 Chemaxon Polar Surface Area 84.05 Å2 Chemaxon Rotatable Bond Count 7 Chemaxon Refractivity 117.29 m3·mol-1 Chemaxon Polarizability 45.2 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 + 0.9916 Blood Brain Barrier - 0.6555 Caco-2 permeable - 0.6533 P-glycoprotein substrate Substrate 0.6697 P-glycoprotein inhibitor I Non-inhibitor 0.9085 P-glycoprotein inhibitor II Non-inhibitor 0.8048 Renal organic cation transporter Non-inhibitor 0.8486 CYP450 2C9 substrate Non-substrate 0.7806 CYP450 2D6 substrate Non-substrate 0.7874 CYP450 3A4 substrate Substrate 0.646 CYP450 1A2 substrate Non-inhibitor 0.555 CYP450 2C9 inhibitor Non-inhibitor 0.671 CYP450 2D6 inhibitor Non-inhibitor 0.8713 CYP450 2C19 inhibitor Non-inhibitor 0.654 CYP450 3A4 inhibitor Non-inhibitor 0.6393 CYP450 inhibitory promiscuity Low CYP Inhibitory Promiscuity 0.6012 Ames test Non AMES toxic 0.8114 Carcinogenicity Non-carcinogens 0.8167 Biodegradation Not ready biodegradable 0.9877 Rat acute toxicity 2.8379 LD50, mol/kg Not applicable hERG inhibition (predictor I) Weak inhibitor 0.9745 hERG inhibition (predictor II) Inhibitor 0.6131
Spectra
- Mass Spec (NIST)
- Not Available
- Spectra
- Not Available
Targets
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- Kind
- Protein
- Organism
- Humans
- Pharmacological action
- Unknown
- General Function
- Prostaglandin-endoperoxide synthase activity
- Specific Function
- Converts arachidonate to prostaglandin H2 (PGH2), a committed step in prostanoid synthesis. Involved in the constitutive production of prostanoids in particular in the stomach and platelets. In gas...
- Gene Name
- PTGS1
- Uniprot ID
- P23219
- Uniprot Name
- Prostaglandin G/H synthase 1
- Molecular Weight
- 68685.82 Da
References
- 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 September 15, 2010 21:27 / Updated at June 12, 2020 16:52