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Identification
Name4-[(7-OXO-7H-THIAZOLO[5,4-E]INDOL-8-YLMETHYL)-AMINO]-N-PYRIDIN-2-YL-BENZENESULFONAMIDE
Accession NumberDB06844
TypeSmall Molecule
GroupsExperimental
DescriptionNot Available
Structure
Thumb
SynonymsNot Available
External Identifiers 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
SaltsNot Available
CategoriesNot Available
UNIINot Available
CAS numberNot Available
WeightAverage: 449.506
Monoisotopic: 449.061630751
Chemical FormulaC21H15N5O3S2
InChI KeyMBXKBJLIESPLIK-UHFFFAOYSA-N
InChI
InChI=1S/C21H15N5O3S2/c27-21-15(19-16(25-21)8-9-17-20(19)30-12-24-17)11-23-13-4-6-14(7-5-13)31(28,29)26-18-3-1-2-10-22-18/h1-10,12,23H,11H2,(H,22,26)
IUPAC Name
4-[({7-oxo-7H-[1,3]thiazolo[5,4-e]indol-8-yl}methyl)amino]-N-(pyridin-2-yl)benzene-1-sulfonamide
SMILES
O=C1N=C2C=CC3=C(SC=N3)C2=C1CNC1=CC=C(C=C1)S(=O)(=O)NC1=CC=CC=N1
Pharmacology
IndicationNot Available
Structured Indications Not Available
PharmacodynamicsNot Available
Mechanism of action
TargetKindPharmacological actionActionsOrganismUniProt ID
Cyclin-A2ProteinunknownNot AvailableHumanP20248 details
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
SNP Mediated EffectsNot Available
SNP Mediated Adverse Drug ReactionsNot Available
Interactions
Drug InteractionsNot 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
ADMET
Predicted ADMET features
PropertyValueProbability
Human Intestinal Absorption+0.9669
Blood Brain Barrier+0.5731
Caco-2 permeable-0.6519
P-glycoprotein substrateNon-substrate0.6916
P-glycoprotein inhibitor INon-inhibitor0.6803
P-glycoprotein inhibitor IIInhibitor0.9187
Renal organic cation transporterNon-inhibitor0.6933
CYP450 2C9 substrateNon-substrate0.6622
CYP450 2D6 substrateNon-substrate0.8367
CYP450 3A4 substrateNon-substrate0.6106
CYP450 1A2 substrateNon-inhibitor0.6808
CYP450 2C9 inhibitorInhibitor0.5068
CYP450 2D6 inhibitorNon-inhibitor0.8226
CYP450 2C19 inhibitorNon-inhibitor0.5904
CYP450 3A4 inhibitorInhibitor0.71
CYP450 inhibitory promiscuityHigh CYP Inhibitory Promiscuity0.9172
Ames testNon AMES toxic0.6725
CarcinogenicityNon-carcinogens0.7365
BiodegradationNot ready biodegradable0.9972
Rat acute toxicity2.4620 LD50, mol/kg Not applicable
hERG inhibition (predictor I)Weak inhibitor0.9604
hERG inhibition (predictor II)Non-inhibitor0.8107
ADMET data is predicted using admetSAR, a free tool for evaluating chemical ADMET properties. (23092397 )
Pharmacoeconomics
ManufacturersNot Available
PackagersNot Available
Dosage formsNot Available
PricesNot Available
PatentsNot Available
Properties
StateSolid
Experimental PropertiesNot Available
Predicted Properties
PropertyValueSource
Water Solubility0.0316 mg/mLALOGPS
logP2.82ALOGPS
logP1.85ChemAxon
logS-4.2ALOGPS
pKa (Strongest Acidic)6.23ChemAxon
pKa (Strongest Basic)2.55ChemAxon
Physiological Charge-1ChemAxon
Hydrogen Acceptor Count7ChemAxon
Hydrogen Donor Count2ChemAxon
Polar Surface Area113.41 Å2ChemAxon
Rotatable Bond Count5ChemAxon
Refractivity119.4 m3·mol-1ChemAxon
Polarizability44.38 Å3ChemAxon
Number of Rings5ChemAxon
Bioavailability1ChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleYesChemAxon
Spectra
Mass Spec (NIST)Not Available
SpectraNot Available
Taxonomy
DescriptionThis compound belongs to the class of organic compounds known as aminobenzenesulfonamides. These are organic compounds containing a benzenesulfonamide moiety with an amine group attached to the benzene ring.
KingdomOrganic compounds
Super ClassBenzenoids
ClassBenzene and substituted derivatives
Sub ClassBenzenesulfonamides
Direct ParentAminobenzenesulfonamides
Alternative Parents
Substituents
  • Aminobenzenesulfonamide
  • Indole or derivatives
  • 1,3-benzothiazole
  • Phenylalkylamine
  • Substituted aniline
  • Secondary aliphatic/aromatic amine
  • Aniline
  • Aminopyridine
  • Imidolactam
  • Pyridine
  • Heteroaromatic compound
  • Aminosulfonyl compound
  • Thiazole
  • Sulfonyl
  • Sulfonic acid derivative
  • Sulfonamide
  • Azole
  • N-acylimine
  • Carboxamide group
  • Azacycle
  • Organoheterocyclic compound
  • Secondary amine
  • Carboxylic acid derivative
  • Hydrocarbon derivative
  • Organosulfur compound
  • Organooxygen compound
  • Organonitrogen compound
  • Carbonyl group
  • Amine
  • Aromatic heteropolycyclic compound
Molecular FrameworkAromatic heteropolycyclic compounds
External DescriptorsNot Available

Targets

Kind
Protein
Organism
Human
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
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. [PubMed:10592235 ]
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 ]
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Drug created on September 15, 2010 15:17 / Updated on August 17, 2016 12:24