3-({4-[(1E)-3-morpholin-4-yl-3-oxoprop-1-en-1-yl]-2,3-bis(trifluoromethyl)phenyl}sulfanyl)aniline
Identification
- Generic Name
- 3-({4-[(1E)-3-morpholin-4-yl-3-oxoprop-1-en-1-yl]-2,3-bis(trifluoromethyl)phenyl}sulfanyl)aniline
- DrugBank Accession Number
- DB07486
- Background
Not Available
- Type
- Small Molecule
- Groups
- Experimental
- Structure
Structure for 3-({4-[(1E)-3-morpholin-4-yl-3-oxoprop-1-en-1-yl]-2,3-bis(trifluoromethyl)phenyl}sulfanyl)aniline (DB07486)
- Weight
- Average: 476.435
Monoisotopic: 476.09931775 - Chemical Formula
- C21H18F6N2O2S
- Synonyms
- Not Available
Pharmacology
- Indication
Not Available
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Not Available
- Mechanism of action
Target Actions Organism UIntegrin alpha-L 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
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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 cinnamic acids and derivatives. These are organic aromatic compounds containing a benzene and a carboxylic acid group (or a derivative thereof) forming 3-phenylprop-2-enoic acid.
- Kingdom
- Organic compounds
- Super Class
- Phenylpropanoids and polyketides
- Class
- Cinnamic acids and derivatives
- Sub Class
- Not Available
- Direct Parent
- Cinnamic acids and derivatives
- Alternative Parents
- Diarylthioethers / Trifluoromethylbenzenes / Thiophenol ethers / Styrenes / Aniline and substituted anilines / Morpholines / Tertiary carboxylic acid amides / Amino acids and derivatives / Sulfenyl compounds / Oxacyclic compounds show 9 more
- Substituents
- Alkyl fluoride / Alkyl halide / Amine / Amino acid or derivatives / Aniline or substituted anilines / Aromatic heteromonocyclic compound / Aryl thioether / Azacycle / Benzenoid / Carbonyl group show 28 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
- KLSZVPNVFKKIRD-FNORWQNLSA-N
- InChI
- InChI=1S/C21H18F6N2O2S/c22-20(23,24)18-13(5-7-17(30)29-8-10-31-11-9-29)4-6-16(19(18)21(25,26)27)32-15-3-1-2-14(28)12-15/h1-7,12H,8-11,28H2/b7-5+
- IUPAC Name
- (2E)-3-{4-[(3-aminophenyl)sulfanyl]-2,3-bis(trifluoromethyl)phenyl}-1-(morpholin-4-yl)prop-2-en-1-one
- SMILES
- NC1=CC=CC(SC2=CC=C(\C=C\C(=O)N3CCOCC3)C(=C2C(F)(F)F)C(F)(F)F)=C1
References
- General References
- Not Available
- External Links
- PubChem Compound
- 11712628
- PubChem Substance
- 99443957
- ChemSpider
- 9887349
- BindingDB
- 50263548
- ChEMBL
- CHEMBL478464
- ZINC
- ZINC000034637608
- PDBe Ligand
- BQM
- PDB Entries
- 3bqm
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 0.00891 mg/mL ALOGPS logP 4.22 ALOGPS logP 4.67 ChemAxon logS -4.7 ALOGPS pKa (Strongest Basic) 3.3 ChemAxon Physiological Charge 0 ChemAxon Hydrogen Acceptor Count 3 ChemAxon Hydrogen Donor Count 1 ChemAxon Polar Surface Area 55.56 Å2 ChemAxon Rotatable Bond Count 6 ChemAxon Refractivity 113.08 m3·mol-1 ChemAxon Polarizability 42.19 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 Yes ChemAxon - Predicted ADMET Features
Property Value Probability Human Intestinal Absorption + 0.9966 Blood Brain Barrier + 0.9926 Caco-2 permeable + 0.5287 P-glycoprotein substrate Non-substrate 0.5584 P-glycoprotein inhibitor I Inhibitor 0.6485 P-glycoprotein inhibitor II Non-inhibitor 0.5351 Renal organic cation transporter Non-inhibitor 0.6844 CYP450 2C9 substrate Non-substrate 0.8473 CYP450 2D6 substrate Non-substrate 0.7479 CYP450 3A4 substrate Substrate 0.5054 CYP450 1A2 substrate Non-inhibitor 0.7486 CYP450 2C9 inhibitor Non-inhibitor 0.513 CYP450 2D6 inhibitor Non-inhibitor 0.9221 CYP450 2C19 inhibitor Inhibitor 0.6122 CYP450 3A4 inhibitor Inhibitor 0.5602 CYP450 inhibitory promiscuity High CYP Inhibitory Promiscuity 0.7498 Ames test Non AMES toxic 0.7147 Carcinogenicity Non-carcinogens 0.8788 Biodegradation Not ready biodegradable 1.0 Rat acute toxicity 2.6486 LD50, mol/kg Not applicable hERG inhibition (predictor I) Weak inhibitor 0.9776 hERG inhibition (predictor II) Inhibitor 0.7326
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
- Metal ion binding
- Specific Function
- Integrin alpha-L/beta-2 is a receptor for ICAM1, ICAM2, ICAM3 and ICAM4. It is involved in a variety of immune phenomena including leukocyte-endothelial cell interaction, cytotoxic T-cell mediated ...
- Gene Name
- ITGAL
- Uniprot ID
- P20701
- Uniprot Name
- Integrin alpha-L
- Molecular Weight
- 128768.495 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 on September 15, 2010 21:22 / Updated on June 12, 2020 16:52