Identification
Name4-{5-[(1Z)-1-(2-IMINO-4-OXO-1,3-THIAZOLIDIN-5-YLIDENE)ETHYL]-2-FURYL}BENZENESULFONAMIDE
Accession NumberDB07540
TypeSmall Molecule
GroupsExperimental
DescriptionNot Available
Structure
Thumb
SynonymsNot Available
External IDs Not Available
Product Ingredients Not Available
Approved Prescription ProductsNot Available
Approved Generic Prescription ProductsNot Available
Approved Over the Counter ProductsNot Available
Unapproved/Other Products Not Available
International BrandsNot Available
Brand mixturesNot Available
CategoriesNot Available
UNIINot Available
CAS numberNot Available
WeightAverage: 363.411
Monoisotopic: 363.034747299
Chemical FormulaC15H13N3O4S2
InChI KeyAKFVRSQELXTCFW-JYRVWZFOSA-N
InChI
InChI=1S/C15H13N3O4S2/c1-8(13-14(19)18-15(16)23-13)11-6-7-12(22-11)9-2-4-10(5-3-9)24(17,20)21/h2-7H,1H3,(H2,16,18,19)(H2,17,20,21)/b13-8-
IUPAC Name
4-(5-{1-[(5Z)-2-imino-4-oxo-1,3-thiazolidin-5-ylidene]ethyl}furan-2-yl)benzene-1-sulfonamide
SMILES
C\C(C1=CC=C(O1)C1=CC=C(C=C1)S(N)(=O)=O)=C1\SC(=N)NC1=O
Pharmacology
IndicationNot Available
Structured Indications Not Available
PharmacodynamicsNot Available
Mechanism of action
TargetKindPharmacological actionActionsOrganismUniProt ID
Cyclin-dependent kinase 2ProteinunknownNot AvailableHumanP24941 details
Related Articles
AbsorptionNot Available
Volume of distributionNot Available
Protein bindingNot Available
MetabolismNot Available
Route of eliminationNot Available
Half lifeNot Available
ClearanceNot Available
ToxicityNot Available
Affected organismsNot Available
PathwaysNot Available
Pharmacogenomic Effects/ADRs Not Available
Interactions
Drug Interactions Not Available
Food InteractionsNot Available
References
Synthesis ReferenceNot Available
General ReferencesNot Available
External Links
ATC CodesNot Available
AHFS CodesNot Available
PDB EntriesNot Available
FDA labelNot Available
MSDSNot Available
Clinical Trials
Clinical Trials Not Available
Pharmacoeconomics
ManufacturersNot Available
PackagersNot Available
Dosage formsNot Available
PricesNot Available
PatentsNot Available
Properties
StateSolid
Experimental PropertiesNot Available
Predicted Properties
PropertyValueSource
Water Solubility0.115 mg/mLALOGPS
logP1.93ALOGPS
logP1.4ChemAxon
logS-3.5ALOGPS
pKa (Strongest Acidic)9.97ChemAxon
pKa (Strongest Basic)1.43ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count4ChemAxon
Hydrogen Donor Count3ChemAxon
Polar Surface Area126.25 Å2ChemAxon
Rotatable Bond Count3ChemAxon
Refractivity102.54 m3·mol-1ChemAxon
Polarizability35.88 Å3ChemAxon
Number of Rings3ChemAxon
Bioavailability1ChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Predicted ADMET features
PropertyValueProbability
Human Intestinal Absorption+0.831
Blood Brain Barrier-0.6916
Caco-2 permeable-0.6511
P-glycoprotein substrateNon-substrate0.6974
P-glycoprotein inhibitor INon-inhibitor0.8159
P-glycoprotein inhibitor IINon-inhibitor0.7869
Renal organic cation transporterNon-inhibitor0.8697
CYP450 2C9 substrateNon-substrate0.6176
CYP450 2D6 substrateNon-substrate0.8307
CYP450 3A4 substrateNon-substrate0.6892
CYP450 1A2 substrateNon-inhibitor0.8093
CYP450 2C9 inhibitorNon-inhibitor0.5765
CYP450 2D6 inhibitorNon-inhibitor0.9004
CYP450 2C19 inhibitorNon-inhibitor0.6177
CYP450 3A4 inhibitorNon-inhibitor0.8354
CYP450 inhibitory promiscuityLow CYP Inhibitory Promiscuity0.5202
Ames testNon AMES toxic0.7062
CarcinogenicityNon-carcinogens0.6708
BiodegradationNot ready biodegradable0.9669
Rat acute toxicity2.3098 LD50, mol/kg Not applicable
hERG inhibition (predictor I)Weak inhibitor0.9871
hERG inhibition (predictor II)Non-inhibitor0.8795
ADMET data is predicted using admetSAR, a free tool for evaluating chemical ADMET properties. (23092397 )
Spectra
Mass Spec (NIST)Not Available
SpectraNot Available
Taxonomy
DescriptionThis compound belongs to the class of chemical entities known as benzenesulfonamides. These are organic compounds containing a sulfonamide group that is S-linked to a benzene ring.
KingdomChemical entities
Super ClassOrganic compounds
ClassBenzenoids
Sub ClassBenzene and substituted derivatives
Direct ParentBenzenesulfonamides
Alternative ParentsBenzenesulfonyl compounds / Organosulfonamides / Thiazolines / Aminosulfonyl compounds / Heteroaromatic compounds / Furans / N-acylimines / Isothioureas / Propargyl-type 1,3-dipolar organic compounds / Oxacyclic compounds
SubstituentsBenzenesulfonamide / Benzenesulfonyl group / Organosulfonic acid amide / Furan / Organic sulfonic acid or derivatives / Organosulfonic acid or derivatives / Heteroaromatic compound / Sulfonyl / Meta-thiazoline / Aminosulfonyl compound
Molecular FrameworkAromatic heteromonocyclic compounds
External Descriptorssulfonamide, furans, thiazolidinone (CHEBI:41388 )

Targets

Kind
Protein
Organism
Human
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, NPAT, EZH2. Interacts with cyclins A, B1, B3, D, or E. Triggers duplication of centrosomes and DNA. Acts at the G1-S transition to promote the E2F transcriptional program and the initiation of DNA synt...
Gene Name:
CDK2
Uniprot ID:
P24941
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. [PubMed:10592235 ]
Drug created on September 15, 2010 15:23 / Updated on June 11, 2017 21:09