3-({4-[(1E)-3-morpholin-4-yl-3-oxoprop-1-en-1-yl]-2,3-bis(trifluoromethyl)phenyl}sulfanyl)aniline

Identification

Name
3-({4-[(1E)-3-morpholin-4-yl-3-oxoprop-1-en-1-yl]-2,3-bis(trifluoromethyl)phenyl}sulfanyl)aniline
Accession Number
DB07486
Description
Not Available
Type
Small Molecule
Groups
Experimental
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Structure
Thumb
Weight
Average: 476.435
Monoisotopic: 476.09931775
Chemical Formula
C21H18F6N2O2S
Synonyms
Not Available

Pharmacology

Indication
Not Available
Contraindications & Blackbox Warnings
Learn about our commercial Contraindications & Blackbox Warnings data.
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Pharmacodynamics
Not Available
Mechanism of action
TargetActionsOrganism
UIntegrin alpha-LNot AvailableHumans
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
Learn about our commercial Adverse Effects data.
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Toxicity
Not Available
Affected organisms
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
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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

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
PubChem Compound
11712628
PubChem Substance
99443957
ChemSpider
9887349
BindingDB
50263548
ChEMBL
CHEMBL478464
ZINC
ZINC000034637608
PDBe Ligand
BQM
PDB Entries
3bqm

Clinical Trials

Clinical Trials
PhaseStatusPurposeConditionsCount

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
PropertyValueSource
Water Solubility0.00891 mg/mLALOGPS
logP4.22ALOGPS
logP4.67ChemAxon
logS-4.7ALOGPS
pKa (Strongest Basic)3.3ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count3ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area55.56 Å2ChemAxon
Rotatable Bond Count6ChemAxon
Refractivity113.08 m3·mol-1ChemAxon
Polarizability42.19 Å3ChemAxon
Number of Rings3ChemAxon
Bioavailability1ChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleYesChemAxon
Predicted ADMET Features
PropertyValueProbability
Human Intestinal Absorption+0.9966
Blood Brain Barrier+0.9926
Caco-2 permeable+0.5287
P-glycoprotein substrateNon-substrate0.5584
P-glycoprotein inhibitor IInhibitor0.6485
P-glycoprotein inhibitor IINon-inhibitor0.5351
Renal organic cation transporterNon-inhibitor0.6844
CYP450 2C9 substrateNon-substrate0.8473
CYP450 2D6 substrateNon-substrate0.7479
CYP450 3A4 substrateSubstrate0.5054
CYP450 1A2 substrateNon-inhibitor0.7486
CYP450 2C9 inhibitorNon-inhibitor0.513
CYP450 2D6 inhibitorNon-inhibitor0.9221
CYP450 2C19 inhibitorInhibitor0.6122
CYP450 3A4 inhibitorInhibitor0.5602
CYP450 inhibitory promiscuityHigh CYP Inhibitory Promiscuity0.7498
Ames testNon AMES toxic0.7147
CarcinogenicityNon-carcinogens0.8788
BiodegradationNot ready biodegradable1.0
Rat acute toxicity2.6486 LD50, mol/kg Not applicable
hERG inhibition (predictor I)Weak inhibitor0.9776
hERG inhibition (predictor II)Inhibitor0.7326
ADMET data is predicted using admetSAR, a free tool for evaluating chemical ADMET properties. (23092397)

Spectra

Mass Spec (NIST)
Not Available
Spectra
SpectrumSpectrum TypeSplash Key
Predicted MS/MS Spectrum - 10V, Positive (Annotated)Predicted LC-MS/MSNot Available
Predicted MS/MS Spectrum - 20V, Positive (Annotated)Predicted LC-MS/MSNot Available
Predicted MS/MS Spectrum - 40V, Positive (Annotated)Predicted LC-MS/MSNot Available
Predicted MS/MS Spectrum - 10V, Negative (Annotated)Predicted LC-MS/MSNot Available
Predicted MS/MS Spectrum - 20V, Negative (Annotated)Predicted LC-MS/MSNot Available
Predicted MS/MS Spectrum - 40V, Negative (Annotated)Predicted LC-MS/MSNot Available

Targets

Details
1. Integrin alpha-L
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
  1. 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. [PubMed:10592235]

Drug created on September 15, 2010 15:22 / Updated on June 12, 2020 10:52

Drug dev 2