Explore a selection of our essential drug information below, or:
Identification
- Generic Name
- 5-bromo-3-(pyrrolidin-1-ylsulfonyl)-1H-indole-2-carboxamide
- DrugBank Accession Number
- DB08211
- Background
Not Available
- Type
- Small Molecule
- Groups
- Experimental
- Structure
Structure for 5-bromo-3-(pyrrolidin-1-ylsulfonyl)-1H-indole-2-carboxamide (DB08211)
- Weight
- Average: 372.238
Monoisotopic: 370.993924666 - Chemical Formula
- C13H14BrN3O3S
- Synonyms
- Not Available
Pharmacology
- Indication
Not Available
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Not Available
- Mechanism of action
Target Actions Organism UGag-Pol polyprotein Not Available - 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 indolecarboxamides and derivatives. These are compounds containing a carboxamide group attached to an indole.
- Kingdom
- Organic compounds
- Super Class
- Organoheterocyclic compounds
- Class
- Indoles and derivatives
- Sub Class
- Indolecarboxylic acids and derivatives
- Direct Parent
- Indolecarboxamides and derivatives
- Alternative Parents
- Indoles / Pyrrole carboxamides / 2-heteroaryl carboxamides / Substituted pyrroles / Organosulfonamides / Aryl bromides / Benzenoids / Sulfonyls / Pyrrolidines / Heteroaromatic compounds show 8 more
- Substituents
- 2-heteroaryl carboxamide / Aromatic heteropolycyclic compound / Aryl bromide / Aryl halide / Azacycle / Benzenoid / Carboxamide group / Carboxylic acid derivative / Heteroaromatic compound / Hydrocarbon derivative show 21 more
- Molecular Framework
- Aromatic heteropolycyclic compounds
- External Descriptors
- Not Available
- Affected organisms
- Not Available
Chemical Identifiers
- UNII
- 2REL8H3PKT
- CAS number
- Not Available
- InChI Key
- FEPUPYVRZUWCQB-UHFFFAOYSA-N
- InChI
- InChI=1S/C13H14BrN3O3S/c14-8-3-4-10-9(7-8)12(11(16-10)13(15)18)21(19,20)17-5-1-2-6-17/h3-4,7,16H,1-2,5-6H2,(H2,15,18)
- IUPAC Name
- 5-bromo-3-(pyrrolidine-1-sulfonyl)-1H-indole-2-carboxamide
- SMILES
- NC(=O)C1=C(C2=CC(Br)=CC=C2N1)S(=O)(=O)N1CCCC1
References
- General References
- Not Available
- External Links
- PubChem Compound
- 11984575
- PubChem Substance
- 99444682
- ChemSpider
- 10157075
- ChEMBL
- CHEMBL253629
- ZINC
- ZINC000016052527
- PDBe Ligand
- MRX
- PDB Entries
- 2rf2
Clinical Trials
- Clinical Trials
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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 0.0628 mg/mL ALOGPS logP 1.07 ALOGPS logP 1.07 Chemaxon logS -3.8 ALOGPS pKa (Strongest Acidic) 11.56 Chemaxon pKa (Strongest Basic) -1.9 Chemaxon Physiological Charge 0 Chemaxon Hydrogen Acceptor Count 3 Chemaxon Hydrogen Donor Count 2 Chemaxon Polar Surface Area 96.26 Å2 Chemaxon Rotatable Bond Count 2 Chemaxon Refractivity 83.22 m3·mol-1 Chemaxon Polarizability 32.75 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 No Chemaxon - Predicted ADMET Features
Property Value Probability Human Intestinal Absorption + 1.0 Blood Brain Barrier + 0.6983 Caco-2 permeable - 0.6396 P-glycoprotein substrate Substrate 0.5257 P-glycoprotein inhibitor I Non-inhibitor 0.8588 P-glycoprotein inhibitor II Non-inhibitor 0.9364 Renal organic cation transporter Non-inhibitor 0.7777 CYP450 2C9 substrate Non-substrate 0.7801 CYP450 2D6 substrate Non-substrate 0.7968 CYP450 3A4 substrate Non-substrate 0.583 CYP450 1A2 substrate Non-inhibitor 0.58 CYP450 2C9 inhibitor Inhibitor 0.519 CYP450 2D6 inhibitor Non-inhibitor 0.8471 CYP450 2C19 inhibitor Inhibitor 0.5864 CYP450 3A4 inhibitor Non-inhibitor 0.7404 CYP450 inhibitory promiscuity High CYP Inhibitory Promiscuity 0.671 Ames test Non AMES toxic 0.6443 Carcinogenicity Non-carcinogens 0.8273 Biodegradation Not ready biodegradable 0.9833 Rat acute toxicity 2.4599 LD50, mol/kg Not applicable hERG inhibition (predictor I) Weak inhibitor 0.9594 hERG inhibition (predictor II) Non-inhibitor 0.667
Spectra
- Mass Spec (NIST)
- Not Available
- Spectra
Spectrum Spectrum Type Splash Key Predicted GC-MS Spectrum - GC-MS Predicted GC-MS splash10-00dl-9001000000-6dbf4bf4944304014193 Predicted MS/MS Spectrum - 10V, Positive (Annotated) Predicted LC-MS/MS splash10-00di-0009000000-495d28b2801d685457a2 Predicted MS/MS Spectrum - 10V, Negative (Annotated) Predicted LC-MS/MS splash10-0v0r-0019000000-4cb72c25b95a2dc5ad48 Predicted MS/MS Spectrum - 20V, Positive (Annotated) Predicted LC-MS/MS splash10-00di-0009000000-22017aa90db9653db699 Predicted MS/MS Spectrum - 20V, Negative (Annotated) Predicted LC-MS/MS splash10-014i-0109000000-6fad19a1f8d1d9f3e3f4 Predicted MS/MS Spectrum - 40V, Positive (Annotated) Predicted LC-MS/MS splash10-004l-0259000000-e3028d2ea5646bb68f7c Predicted MS/MS Spectrum - 40V, Negative (Annotated) Predicted LC-MS/MS splash10-002f-7936000000-e82b27256bff60d8428c 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]- 164.01488 predictedDeepCCS 1.0 (2019) [M+H]+ 166.37288 predictedDeepCCS 1.0 (2019) [M+Na]+ 173.38606 predictedDeepCCS 1.0 (2019)
Targets
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- Kind
- Protein
- Organism
- Not Available
- Pharmacological action
- Unknown
- General Function
- Zinc ion binding
- Specific Function
- Gag-Pol polyprotein: Mediates, with Gag polyrotein, the essential events in virion assembly, including binding the plasma membrane, making the protein-protein interactions necessary to create spher...
- Gene Name
- gag-pol
- Uniprot ID
- P04585
- Uniprot Name
- Gag-Pol polyprotein
- Molecular Weight
- 162041.05 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 21:29 / Updated at June 12, 2020 16:52