4-{5-[(Z)-(2-IMINO-4-OXO-1,3-THIAZOLIDIN-5-YLIDENE)METHYL]FURAN-2-YL}-2-(TRIFLUOROMETHYL)BENZENESULFONAMIDE

Identification

Generic Name
4-{5-[(Z)-(2-IMINO-4-OXO-1,3-THIAZOLIDIN-5-YLIDENE)METHYL]FURAN-2-YL}-2-(TRIFLUOROMETHYL)BENZENESULFONAMIDE
DrugBank Accession Number
DB07538
Background

Not Available

Type
Small Molecule
Groups
Experimental
Structure
Weight
Average: 417.383
Monoisotopic: 417.006481818
Chemical Formula
C15H10F3N3O4S2
Synonyms
Not Available

Pharmacology

Indication

Not Available

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Pharmacodynamics

Not Available

Mechanism of action
TargetActionsOrganism
UCyclin-A2Not AvailableHumans
UCyclin-dependent kinase 2Not 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
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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
Trifluoromethylbenzenes / Benzenesulfonyl compounds / Organosulfonamides / Thiazolines / Aminosulfonyl compounds / Furans / Heteroaromatic compounds / Isothioureas / N-acylimines / Carboxylic acids and derivatives
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Substituents
Alkyl fluoride / Alkyl halide / Aminosulfonyl compound / Aromatic heteromonocyclic compound / Azacycle / Benzenesulfonamide / Benzenesulfonyl group / Carbonyl group / Carboximidamide / Carboxylic acid derivative
show 24 more
Molecular Framework
Aromatic heteromonocyclic compounds
External Descriptors
organofluorine compound, sulfonamide, furans, thiazolidinone (CHEBI:41422)
Affected organisms
Not Available

Chemical Identifiers

UNII
Not Available
CAS number
Not Available
InChI Key
RGVVHQNJKUNSFQ-WDZFZDKYSA-N
InChI
InChI=1S/C15H10F3N3O4S2/c16-15(17,18)9-5-7(1-4-12(9)27(20,23)24)10-3-2-8(25-10)6-11-13(22)21-14(19)26-11/h1-6H,(H2,19,21,22)(H2,20,23,24)/b11-6-
IUPAC Name
4-(5-{[(5Z)-2-imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl}furan-2-yl)-2-(trifluoromethyl)benzene-1-sulfonamide
SMILES
NS(=O)(=O)C1=CC=C(C=C1C(F)(F)F)C1=CC=C(O1)\C=C1/SC(=N)NC1=O

References

General References
Not Available
PubChem Compound
23647657
PubChem Substance
99444009
ChemSpider
22376747
BindingDB
17149
ChEMBL
CHEMBL233970
ZINC
ZINC000014963245
PDBe Ligand
C94
PDB Entries
2uzl

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 Solubility0.0546 mg/mLALOGPS
logP2.8ALOGPS
logP1.97Chemaxon
logS-3.9ALOGPS
pKa (Strongest Acidic)8.76Chemaxon
pKa (Strongest Basic)1.47Chemaxon
Physiological Charge0Chemaxon
Hydrogen Acceptor Count4Chemaxon
Hydrogen Donor Count3Chemaxon
Polar Surface Area126.25 Å2Chemaxon
Rotatable Bond Count4Chemaxon
Refractivity104.23 m3·mol-1Chemaxon
Polarizability36.15 Å3Chemaxon
Number of Rings3Chemaxon
Bioavailability1Chemaxon
Rule of FiveYesChemaxon
Ghose FilterYesChemaxon
Veber's RuleNoChemaxon
MDDR-like RuleNoChemaxon
Predicted ADMET Features
PropertyValueProbability
Human Intestinal Absorption+0.8639
Blood Brain Barrier-0.6237
Caco-2 permeable-0.6259
P-glycoprotein substrateNon-substrate0.7953
P-glycoprotein inhibitor INon-inhibitor0.8058
P-glycoprotein inhibitor IINon-inhibitor0.8204
Renal organic cation transporterNon-inhibitor0.8801
CYP450 2C9 substrateNon-substrate0.6583
CYP450 2D6 substrateNon-substrate0.8185
CYP450 3A4 substrateNon-substrate0.6803
CYP450 1A2 substrateNon-inhibitor0.7124
CYP450 2C9 inhibitorNon-inhibitor0.6427
CYP450 2D6 inhibitorNon-inhibitor0.8776
CYP450 2C19 inhibitorNon-inhibitor0.6576
CYP450 3A4 inhibitorNon-inhibitor0.7342
CYP450 inhibitory promiscuityLow CYP Inhibitory Promiscuity0.5288
Ames testNon AMES toxic0.6863
CarcinogenicityNon-carcinogens0.6617
BiodegradationNot ready biodegradable0.9944
Rat acute toxicity2.4357 LD50, mol/kg Not applicable
hERG inhibition (predictor I)Weak inhibitor0.9969
hERG inhibition (predictor II)Non-inhibitor0.8479
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 GC-MS Spectrum - GC-MSPredicted GC-MSsplash10-0f9b-1139100000-5ea07ec41cb5f231c38e
Predicted MS/MS Spectrum - 10V, Positive (Annotated)Predicted LC-MS/MSsplash10-014i-0000900000-304936c40462185f9cfd
Predicted MS/MS Spectrum - 10V, Negative (Annotated)Predicted LC-MS/MSsplash10-014i-0001900000-77bb1eeba504eb1211a2
Predicted MS/MS Spectrum - 20V, Positive (Annotated)Predicted LC-MS/MSsplash10-014j-0006900000-bef919c84cbcf72b4957
Predicted MS/MS Spectrum - 20V, Negative (Annotated)Predicted LC-MS/MSsplash10-0a4i-9004300000-aae854cd5b60d0355262
Predicted MS/MS Spectrum - 40V, Negative (Annotated)Predicted LC-MS/MSsplash10-0a4i-9002000000-98c4062b89ab34c8528f
Predicted MS/MS Spectrum - 40V, Positive (Annotated)Predicted LC-MS/MSsplash10-0002-1009100000-30600a8d2e5874cd4322
Predicted 1H NMR Spectrum1D NMRNot Applicable
Predicted 13C NMR Spectrum1D NMRNot Applicable
Chromatographic Properties
Collision Cross Sections (CCS)
AdductCCS Value (Å2)Source typeSource
[M-H]-197.657
predicted
DeepCCS 1.0 (2019)
[M+H]+200.015
predicted
DeepCCS 1.0 (2019)
[M+Na]+206.44093
predicted
DeepCCS 1.0 (2019)

Targets

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Kind
Protein
Organism
Humans
Pharmacological action
Unknown
General Function
Not Available
Specific Function
Essential for the control of the cell cycle at the G1/S (start) and the G2/M (mitosis) transitions.
Gene Name
CCNA2
Uniprot ID
P20248
Uniprot Name
Cyclin-A2
Molecular Weight
48550.365 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. [Article]
Details
2. Cyclin-dependent kinase 2
Kind
Protein
Organism
Humans
Pharmacological action
Unknown
General Function
Metal ion binding
Specific Function
Serine/threonine-protein kinase involved in the control of the cell cycle; essential for meiosis, but dispensable for mitosis. Phosphorylates CTNNB1, USP37, p53/TP53, NPM1, CDK7, RB1, BRCA2, MYC, N...
Gene Name
CDK2
Uniprot ID
P24941
Uniprot Name
Cyclin-dependent kinase 2
Molecular Weight
33929.215 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. [Article]

Drug created at September 15, 2010 21:23 / Updated at June 12, 2020 16:52