2-CHLORO-N-(3-CYANO-5,6-DIHYDRO-4H-CYCLOPENTA[B]THIOPHEN-2-YL)-5-DIETHYLSULFAMOYL-BENZAMIDE
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Identification
- Generic Name
- 2-CHLORO-N-(3-CYANO-5,6-DIHYDRO-4H-CYCLOPENTA[B]THIOPHEN-2-YL)-5-DIETHYLSULFAMOYL-BENZAMIDE
- DrugBank Accession Number
- DB06970
- Background
Not Available
- Type
- Small Molecule
- Groups
- Experimental
- Structure
- Weight
- Average: 437.963
Monoisotopic: 437.063460608 - Chemical Formula
- C19H20ClN3O3S2
- Synonyms
- Not Available
Pharmacology
- Indication
Not Available
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- Pharmacodynamics
Not Available
- Mechanism of action
Target Actions Organism UUDP-N-acetylmuramoyl-tripeptide--D-alanyl-D-alanine ligase Not Available Streptococcus pneumoniae (strain ATCC BAA-255 / R6) - 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 benzenesulfonamides. These are organic compounds containing a sulfonamide group that is S-linked to a benzene ring.
- Kingdom
- Organic compounds
- Super Class
- Benzenoids
- Class
- Benzene and substituted derivatives
- Sub Class
- Benzenesulfonamides
- Direct Parent
- Benzenesulfonamides
- Alternative Parents
- 2-halobenzoic acids and derivatives / Benzamides / Benzenesulfonyl compounds / Benzoyl derivatives / Chlorobenzenes / Organosulfonamides / Aryl chlorides / Vinylogous halides / Thiophenes / Aminosulfonyl compounds show 8 more
- Substituents
- 2-halobenzoic acid or derivatives / Aminosulfonyl compound / Aromatic heteropolycyclic compound / Aryl chloride / Aryl halide / Benzamide / Benzenesulfonamide / Benzenesulfonyl group / Benzoic acid or derivatives / Benzoyl show 26 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
- MZCDQILVXXIMEV-UHFFFAOYSA-N
- InChI
- InChI=1S/C19H20ClN3O3S2/c1-3-23(4-2)28(25,26)12-8-9-16(20)14(10-12)18(24)22-19-15(11-21)13-6-5-7-17(13)27-19/h8-10H,3-7H2,1-2H3,(H,22,24)
- IUPAC Name
- 2-chloro-N-{3-cyano-4H,5H,6H-cyclopenta[b]thiophen-2-yl}-5-(diethylsulfamoyl)benzamide
- SMILES
- CCN(CC)S(=O)(=O)C1=CC=C(Cl)C(=C1)C(=O)NC1=C(C#N)C2=C(CCC2)S1
References
- General References
- Not Available
- External Links
- PubChem Compound
- 1117937
- PubChem Substance
- 99443441
- ChemSpider
- 951886
- BindingDB
- 50137778
- ChEMBL
- CHEMBL329363
- ZINC
- ZINC000000854136
- PDBe Ligand
- 2LG
- PDB Entries
- 2am2
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 0.00587 mg/mL ALOGPS logP 3.5 ALOGPS logP 4.38 Chemaxon logS -4.9 ALOGPS pKa (Strongest Acidic) 12.06 Chemaxon pKa (Strongest Basic) -4.8 Chemaxon Physiological Charge 0 Chemaxon Hydrogen Acceptor Count 4 Chemaxon Hydrogen Donor Count 1 Chemaxon Polar Surface Area 90.27 Å2 Chemaxon Rotatable Bond Count 5 Chemaxon Refractivity 112.65 m3·mol-1 Chemaxon Polarizability 43.32 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 + 0.9881 Blood Brain Barrier + 0.8765 Caco-2 permeable - 0.6056 P-glycoprotein substrate Substrate 0.5071 P-glycoprotein inhibitor I Non-inhibitor 0.7016 P-glycoprotein inhibitor II Inhibitor 0.8274 Renal organic cation transporter Non-inhibitor 0.8202 CYP450 2C9 substrate Non-substrate 0.5418 CYP450 2D6 substrate Non-substrate 0.7983 CYP450 3A4 substrate Substrate 0.5062 CYP450 1A2 substrate Inhibitor 0.5296 CYP450 2C9 inhibitor Inhibitor 0.7596 CYP450 2D6 inhibitor Non-inhibitor 0.8256 CYP450 2C19 inhibitor Inhibitor 0.6856 CYP450 3A4 inhibitor Inhibitor 0.5877 CYP450 inhibitory promiscuity High CYP Inhibitory Promiscuity 0.9508 Ames test Non AMES toxic 0.6155 Carcinogenicity Non-carcinogens 0.7519 Biodegradation Not ready biodegradable 0.9921 Rat acute toxicity 2.6193 LD50, mol/kg Not applicable hERG inhibition (predictor I) Weak inhibitor 0.9399 hERG inhibition (predictor II) Non-inhibitor 0.7344
Spectra
- Mass Spec (NIST)
- Not Available
- Spectra
Spectrum Spectrum Type Splash Key Predicted MS/MS Spectrum - 10V, Negative (Annotated) Predicted LC-MS/MS splash10-000i-0000900000-1511d99aecea755a4364 Predicted MS/MS Spectrum - 10V, Positive (Annotated) Predicted LC-MS/MS splash10-000i-1352900000-be386f39e097bc0b2d7e Predicted MS/MS Spectrum - 20V, Negative (Annotated) Predicted LC-MS/MS splash10-03di-9002000000-98620c067c2bdb3a4d64 Predicted MS/MS Spectrum - 20V, Positive (Annotated) Predicted LC-MS/MS splash10-03dr-3119300000-6f18933d1adf0b1772fa Predicted MS/MS Spectrum - 40V, Negative (Annotated) Predicted LC-MS/MS splash10-01q9-9010100000-87cea6eea19ef9ef67e8 Predicted MS/MS Spectrum - 40V, Positive (Annotated) Predicted LC-MS/MS splash10-0abi-1214900000-25f6429452cc9b73fa96 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]- 194.97691 predictedDeepCCS 1.0 (2019) [M+H]+ 197.3725 predictedDeepCCS 1.0 (2019) [M+Na]+ 204.14404 predictedDeepCCS 1.0 (2019)
Targets
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- Kind
- Protein
- Organism
- Streptococcus pneumoniae (strain ATCC BAA-255 / R6)
- Pharmacological action
- Unknown
- General Function
- Udp-n-acetylmuramoylalanyl-d-glutamyl-2,6-diaminopimelate-d-alanyl-d-alanine ligase activity
- Specific Function
- Involved in cell wall formation. Catalyzes the final step in the synthesis of UDP-N-acetylmuramoyl-pentapeptide, the precursor of murein.
- Gene Name
- murF
- Uniprot ID
- Q8DNV6
- Uniprot Name
- UDP-N-acetylmuramoyl-tripeptide--D-alanyl-D-alanine ligase
- Molecular Weight
- 50502.04 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 21:18 / Updated at June 12, 2020 16:52