3-[Isopropyl(4-Methylbenzoyl)Amino]-5-Phenylthiophene-2-Carboxylic Acid
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Identification
- Generic Name
- 3-[Isopropyl(4-Methylbenzoyl)Amino]-5-Phenylthiophene-2-Carboxylic Acid
- DrugBank Accession Number
- DB03647
- Background
Not Available
- Type
- Small Molecule
- Groups
- Experimental
- Structure
- Weight
- Average: 379.472
Monoisotopic: 379.124214233 - Chemical Formula
- C22H21NO3S
- 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 benzamides. These are organic compounds containing a carboxamido substituent attached to a benzene ring.
- Kingdom
- Organic compounds
- Super Class
- Benzenoids
- Class
- Benzene and substituted derivatives
- Sub Class
- Benzoic acids and derivatives
- Direct Parent
- Benzamides
- Alternative Parents
- p-Toluamides / Thiophene carboxylic acids / Benzoyl derivatives / 2,3,5-trisubstituted thiophenes / Vinylogous amides / Tertiary carboxylic acid amides / Heteroaromatic compounds / Monocarboxylic acids and derivatives / Carboxylic acids / Organopnictogen compounds show 4 more
- Substituents
- 2,3,5-trisubstituted thiophene / Aromatic heteromonocyclic compound / Benzamide / Benzoyl / Carboxamide group / Carboxylic acid / Carboxylic acid derivative / Heteroaromatic compound / Hydrocarbon derivative / Monocarboxylic acid or derivatives show 15 more
- Molecular Framework
- Aromatic heteromonocyclic compounds
- External Descriptors
- monocarboxylic acid amide, thiophenes (CHEBI:43541)
- Affected organisms
- Not Available
Chemical Identifiers
- UNII
- Not Available
- CAS number
- Not Available
- InChI Key
- LRHXIDOGMBZJFN-UHFFFAOYSA-N
- InChI
- InChI=1S/C22H21NO3S/c1-14(2)23(21(24)17-11-9-15(3)10-12-17)18-13-19(27-20(18)22(25)26)16-7-5-4-6-8-16/h4-14H,1-3H3,(H,25,26)
- IUPAC Name
- 5-phenyl-3-[N-(propan-2-yl)4-methylbenzamido]thiophene-2-carboxylic acid
- SMILES
- CC(C)N(C(=O)C1=CC=C(C)C=C1)C1=C(SC(=C1)C1=CC=CC=C1)C(O)=O
References
- General References
- Not Available
- External Links
- PubChem Compound
- 503535
- PubChem Substance
- 46507123
- ChemSpider
- 439726
- BindingDB
- 50139688
- ChEBI
- 43541
- ChEMBL
- CHEMBL168083
- ZINC
- ZINC000003648491
- PDBe Ligand
- IPC
- PDB Entries
- 1yvx
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 0.00109 mg/mL ALOGPS logP 4.64 ALOGPS logP 5.43 Chemaxon logS -5.5 ALOGPS pKa (Strongest Acidic) 3.56 Chemaxon pKa (Strongest Basic) -2.9 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 107.98 m3·mol-1 Chemaxon Polarizability 40.77 Å3 Chemaxon Number of Rings 3 Chemaxon Bioavailability 1 Chemaxon Rule of Five No Chemaxon Ghose Filter Yes Chemaxon Veber's Rule No Chemaxon MDDR-like Rule No Chemaxon - Predicted ADMET Features
Property Value Probability Human Intestinal Absorption + 0.9722 Blood Brain Barrier + 0.7865 Caco-2 permeable + 0.5908 P-glycoprotein substrate Non-substrate 0.8533 P-glycoprotein inhibitor I Non-inhibitor 0.7169 P-glycoprotein inhibitor II Inhibitor 0.5 Renal organic cation transporter Non-inhibitor 0.9388 CYP450 2C9 substrate Substrate 0.5062 CYP450 2D6 substrate Non-substrate 0.8165 CYP450 3A4 substrate Substrate 0.5067 CYP450 1A2 substrate Non-inhibitor 0.8134 CYP450 2C9 inhibitor Non-inhibitor 0.5418 CYP450 2D6 inhibitor Non-inhibitor 0.8865 CYP450 2C19 inhibitor Inhibitor 0.647 CYP450 3A4 inhibitor Non-inhibitor 0.8648 CYP450 inhibitory promiscuity High CYP Inhibitory Promiscuity 0.5756 Ames test Non AMES toxic 0.7149 Carcinogenicity Carcinogens 0.5218 Biodegradation Not ready biodegradable 0.9683 Rat acute toxicity 2.5076 LD50, mol/kg Not applicable hERG inhibition (predictor I) Weak inhibitor 0.999 hERG inhibition (predictor II) Non-inhibitor 0.7753
Spectra
- Mass Spec (NIST)
- Not Available
- Spectra
Spectrum Spectrum Type Splash Key Predicted MS/MS Spectrum - 10V, Positive (Annotated) Predicted LC-MS/MS splash10-001i-0039000000-fc70441f1656ca3d4a8a Predicted MS/MS Spectrum - 10V, Negative (Annotated) Predicted LC-MS/MS splash10-001i-0029000000-ae2ea6a15eb465e235a9 Predicted MS/MS Spectrum - 20V, Negative (Annotated) Predicted LC-MS/MS splash10-02ai-0096000000-46c2bb516de79ec92a0e Predicted MS/MS Spectrum - 20V, Positive (Annotated) Predicted LC-MS/MS splash10-01c3-4907000000-fe2461da60a166fbbf1a Predicted MS/MS Spectrum - 40V, Negative (Annotated) Predicted LC-MS/MS splash10-00kf-9762000000-ce0b01ab2e6fcbb33bee Predicted MS/MS Spectrum - 40V, Positive (Annotated) Predicted LC-MS/MS splash10-016u-9000000000-d82d503edda25630b41f 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]- 189.90999 predictedDeepCCS 1.0 (2019) [M+H]+ 192.26799 predictedDeepCCS 1.0 (2019) [M+Na]+ 199.69444 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
- Overington JP, Al-Lazikani B, Hopkins AL: How many drug targets are there? Nat Rev Drug Discov. 2006 Dec;5(12):993-6. [Article]
- Imming P, Sinning C, Meyer A: Drugs, their targets and the nature and number of drug targets. Nat Rev Drug Discov. 2006 Oct;5(10):821-34. [Article]
- 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 June 13, 2005 13:24 / Updated at June 12, 2020 16:52