3-[(2,4-Dichlorobenzoyl)(Isopropyl)Amino]-5-Phenylthiophene-2-Carboxylic Acid
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Identification
- Generic Name
- 3-[(2,4-Dichlorobenzoyl)(Isopropyl)Amino]-5-Phenylthiophene-2-Carboxylic Acid
- DrugBank Accession Number
- DB03388
- Background
Not Available
- Type
- Small Molecule
- Groups
- Experimental
- Structure
- Weight
- Average: 434.336
Monoisotopic: 433.030619519 - Chemical Formula
- C21H17Cl2NO3S
- Synonyms
- Not Available
Pharmacology
- Indication
Not Available
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- Pharmacodynamics
Not Available
- Mechanism of action
Target Actions Organism UGenome 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 4-halobenzoic acids and derivatives. These are benzoic acids or derivatives carrying a halogen atom at the 4-position of the benzene ring.
- Kingdom
- Organic compounds
- Super Class
- Benzenoids
- Class
- Benzene and substituted derivatives
- Sub Class
- Benzoic acids and derivatives
- Direct Parent
- 4-halobenzoic acids and derivatives
- Alternative Parents
- 2-halobenzoic acids and derivatives / Benzamides / Thiophene carboxylic acids / 2,3,5-trisubstituted thiophenes / Benzoyl derivatives / Dichlorobenzenes / Aryl chlorides / Vinylogous halides / Vinylogous amides / Tertiary carboxylic acid amides show 9 more
- Substituents
- 1,3-dichlorobenzene / 2,3,5-trisubstituted thiophene / 2-halobenzoic acid or derivatives / 4-halobenzoic acid or derivatives / Aromatic heteromonocyclic compound / Aryl chloride / Aryl halide / Benzamide / Benzoyl / Carboxamide group show 22 more
- Molecular Framework
- Aromatic heteromonocyclic compounds
- External Descriptors
- Not Available
- Affected organisms
- Not Available
Chemical Identifiers
- UNII
- Not Available
- CAS number
- Not Available
- InChI Key
- UKNZREOUDLFUFF-UHFFFAOYSA-N
- InChI
- InChI=1S/C21H17Cl2NO3S/c1-12(2)24(20(25)15-9-8-14(22)10-16(15)23)17-11-18(28-19(17)21(26)27)13-6-4-3-5-7-13/h3-12H,1-2H3,(H,26,27)
- IUPAC Name
- 5-phenyl-3-[N-(propan-2-yl)2,4-dichlorobenzamido]thiophene-2-carboxylic acid
- SMILES
- CC(C)N(C(=O)C1=C(Cl)C=C(Cl)C=C1)C1=C(SC(=C1)C1=CC=CC=C1)C(O)=O
References
- General References
- Not Available
- External Links
- PubChem Compound
- 657065
- PubChem Substance
- 46507061
- ChemSpider
- 571278
- BindingDB
- 50139683
- ChEMBL
- CHEMBL355048
- ZINC
- ZINC000012503546
- PDBe Ligand
- JPC
- PDB Entries
- 1yvz
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 0.000276 mg/mL ALOGPS logP 5.37 ALOGPS logP 6.13 Chemaxon logS -6.2 ALOGPS pKa (Strongest Acidic) 3.56 Chemaxon pKa (Strongest Basic) -3.2 Chemaxon Physiological Charge -1 Chemaxon Hydrogen Acceptor Count 3 Chemaxon Hydrogen Donor Count 1 Chemaxon Polar Surface Area 57.61 Å2 Chemaxon Rotatable Bond Count 5 Chemaxon Refractivity 112.55 m3·mol-1 Chemaxon Polarizability 42.65 Å3 Chemaxon Number of Rings 3 Chemaxon Bioavailability 1 Chemaxon Rule of Five No Chemaxon Ghose Filter No Chemaxon Veber's Rule No Chemaxon MDDR-like Rule No Chemaxon - Predicted ADMET Features
Property Value Probability Human Intestinal Absorption + 0.9786 Blood Brain Barrier + 0.8666 Caco-2 permeable + 0.5529 P-glycoprotein substrate Non-substrate 0.8527 P-glycoprotein inhibitor I Non-inhibitor 0.8566 P-glycoprotein inhibitor II Non-inhibitor 0.7759 Renal organic cation transporter Non-inhibitor 0.9277 CYP450 2C9 substrate Non-substrate 0.5217 CYP450 2D6 substrate Non-substrate 0.8431 CYP450 3A4 substrate Substrate 0.5418 CYP450 1A2 substrate Non-inhibitor 0.6934 CYP450 2C9 inhibitor Inhibitor 0.6108 CYP450 2D6 inhibitor Non-inhibitor 0.9183 CYP450 2C19 inhibitor Inhibitor 0.684 CYP450 3A4 inhibitor Non-inhibitor 0.9635 CYP450 inhibitory promiscuity High CYP Inhibitory Promiscuity 0.7191 Ames test Non AMES toxic 0.6907 Carcinogenicity Carcinogens 0.554 Biodegradation Not ready biodegradable 0.9951 Rat acute toxicity 2.6369 LD50, mol/kg Not applicable hERG inhibition (predictor I) Weak inhibitor 0.9987 hERG inhibition (predictor II) Non-inhibitor 0.7168
Spectra
- Mass Spec (NIST)
- Not Available
- Spectra
Spectrum Spectrum Type Splash Key Predicted GC-MS Spectrum - GC-MS Predicted GC-MS splash10-00di-1911200000-93fe26d512f92347d482 Predicted MS/MS Spectrum - 10V, Positive (Annotated) Predicted LC-MS/MS splash10-001i-0000900000-e69d37abfe9b2105d68b Predicted MS/MS Spectrum - 10V, Negative (Annotated) Predicted LC-MS/MS splash10-000i-0009000000-1e35ac2cefa5af1d0181 Predicted MS/MS Spectrum - 20V, Positive (Annotated) Predicted LC-MS/MS splash10-001i-0012900000-0321fc96f3221e3e3239 Predicted MS/MS Spectrum - 20V, Negative (Annotated) Predicted LC-MS/MS splash10-000i-2029000000-0952fd3734c78b5939bf Predicted MS/MS Spectrum - 40V, Positive (Annotated) Predicted LC-MS/MS splash10-03dm-1955300000-7b35f258de2cc1b41021 Predicted MS/MS Spectrum - 40V, Negative (Annotated) Predicted LC-MS/MS splash10-001i-9001000000-17969ea0b0a7fd149353 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]- 192.37459 predictedDeepCCS 1.0 (2019) [M+H]+ 194.73259 predictedDeepCCS 1.0 (2019) [M+Na]+ 201.40096 predictedDeepCCS 1.0 (2019)
Targets
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1. DetailsGenome polyprotein
- Kind
- Protein
- Organism
- Not Available
- Pharmacological action
- Unknown
- General Function
- Zinc ion binding
- Specific Function
- Core protein packages viral RNA to form a viral nucleocapsid, and promotes virion budding. Modulates viral translation initiation by interacting with HCV IRES and 40S ribosomal subunit. Also regula...
- Gene Name
- Not Available
- Uniprot ID
- P26660
- Uniprot Name
- Genome polyprotein
- Molecular Weight
- 329166.12 Da
References
Drug created at June 13, 2005 13:24 / Updated at June 12, 2020 16:52