2-[1-(4-chlorobenzoyl)-5-methoxy-2-methyl-1H-indol-3-yl]-n-[(1R)-1-(hydroxymethyl)propyl]acetamide
Identification
- Generic Name
- 2-[1-(4-chlorobenzoyl)-5-methoxy-2-methyl-1H-indol-3-yl]-n-[(1R)-1-(hydroxymethyl)propyl]acetamide
- DrugBank Accession Number
- DB07981
- Background
-
Not Available
- Type
- Small Molecule
- Groups
- Experimental
- Structure
-
Structure for 2-[1-(4-chlorobenzoyl)-5-methoxy-2-methyl-1H-indol-3-yl]-n-[(1R)-1-(hydroxymethyl)propyl]acetamide (DB07981)
- 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 models
with evidence-based and structured datasets.Build, train, & validate predictive machine-learning models with structured datasets. - Contraindications & Blackbox Warnings
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Avoid life-threatening adverse drug eventsImprove clinical decision support with information oncontraindications & 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/ADRsBrowse all" title="" id="snp-actions-info" class="drug-info-popup" href="javascript:void(0);">
- Not Available
Interactions
- Drug InteractionsLearn More" title="" id="structured-interactions-info" class="drug-info-popup" href="javascript:void(0);">
-
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 byClassyfire
-
- Description
- This compound belongs to the class of organic compounds known as benzoylindoles. These are organic compounds containing an indole attached to a benzoyl moiety through the acyl group.
- Kingdom
- Organic compounds
- Super Class
- Organoheterocyclic compounds
- Class
- Indoles and derivatives
- Sub Class
- Benzoylindoles
- Direct Parent
- Benzoylindoles
- Alternative Parents
- Indolecarboxylic acids and derivatives/3-alkylindoles/4-halobenzoic acids and derivatives/Anisoles/Benzoyl derivatives/Alkyl aryl ethers/Chlorobenzenes/Substituted pyrroles/Aryl chlorides/Heteroaromatic compounds show 9 more
- Substituents
- 3-alkylindole/4-halobenzoic acid or derivatives/Alcohol/Alkyl aryl ether/Anisole/Aromatic heteropolycyclic compound/Aryl chloride/Aryl halide/Azacycle/Benzenoid show 27 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
- GKJWXEORYGBJFS-QGZVFWFLSA-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-/m1/s1
- IUPAC Name
-
2-[1-(4-chlorobenzoyl)-5-methoxy-2-methyl-1H-indol-3-yl]-N-[(2R)-1-hydroxybutan-2-yl]acetamide
- SMILES
-
CC (C@H](CO)NC(=O)CC1=C(C)N(C(=O)C2=CC=C(Cl)C=C2)C2=CC=C(OC)C=C12
References
- 一般引用
- Not Available
- External Links
-
- PubChem Compound
- 16741227
- PubChem Substance
- 99444452
- ChemSpider
- 20572534
- BindingDB
- 22572
- ChEMBL
- CHEMBL24957
- ZINC
- ZINC000013441194
- PDBe Ligand
- IM8
- PDB Entries
- 2oye
Clinical Trials
- Clinical TrialsLearn More" title="" id="clinical-trials-info" class="drug-info-popup" href="javascript:void(0);">
-
Phase Status Purpose Conditions Count
Pharmacoeconomics
- Manufacturers
-
Not Available
- 外包商
-
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 3.2 Chemaxon logS -5.1 ALOGPS pKa (Strongest Acidic) 14.85 Chemaxon pKa (Strongest Basic) -1.8 Chemaxon Physiological Charge 0 Chemaxon Hydrogen Acceptor Count 4 Chemaxon Hydrogen Donor Count 2 Chemaxon Polar Surface Area 80.56 Å2 Chemaxon Rotatable Bond Count 7 Chemaxon Refractivity 116.76 m3·mol-1 Chemaxon Polarizability 45.66 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规则 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 低CYP抑制滥交 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
-
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
- 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
- 分子量
- 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