Identification
NameN-METHYL-{4-[2-(7-OXO-6,7-DIHYDRO-8H-[1,3]THIAZOLO[5,4-E]INDOL-8-YLIDENE)HYDRAZINO]PHENYL}METHANESULFONAMIDE
Accession NumberDB08123
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: 401.463
Monoisotopic: 401.061630751
Chemical FormulaC17H15N5O3S2
InChI KeyGEWPSTLKJDIUHW-UHFFFAOYSA-N
InChI
InChI=1S/C17H15N5O3S2/c1-18-27(24,25)8-10-2-4-11(5-3-10)21-22-15-14-12(20-17(15)23)6-7-13-16(14)26-9-19-13/h2-7,9,18,21H,8H2,1H3,(H,20,22,23)
IUPAC Name
N-methyl-1-(4-{2-[(8Z)-7-oxo-6H,7H,8H-[1,3]thiazolo[5,4-e]indol-8-ylidene]hydrazin-1-yl}phenyl)methanesulfonamide
SMILES
CNS(=O)(=O)CC1=CC=C(N\N=C2/C(=O)NC3=C2C2=C(C=C3)N=CS2)C=C1
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 Solubility0.0336 mg/mLALOGPS
logP1.79ALOGPS
logP1.8ChemAxon
logS-4.1ALOGPS
pKa (Strongest Acidic)9.81ChemAxon
pKa (Strongest Basic)1.62ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count6ChemAxon
Hydrogen Donor Count3ChemAxon
Polar Surface Area112.55 Å2ChemAxon
Rotatable Bond Count4ChemAxon
Refractivity104.93 m3·mol-1ChemAxon
Polarizability40.12 Å3ChemAxon
Number of Rings4ChemAxon
Bioavailability1ChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Predicted ADMET features
PropertyValueProbability
Human Intestinal Absorption+0.9678
Blood Brain Barrier+0.5084
Caco-2 permeable-0.6478
P-glycoprotein substrateNon-substrate0.5219
P-glycoprotein inhibitor INon-inhibitor0.7962
P-glycoprotein inhibitor IINon-inhibitor0.8895
Renal organic cation transporterNon-inhibitor0.7784
CYP450 2C9 substrateNon-substrate0.5
CYP450 2D6 substrateNon-substrate0.8287
CYP450 3A4 substrateSubstrate0.5194
CYP450 1A2 substrateNon-inhibitor0.6987
CYP450 2C9 inhibitorNon-inhibitor0.5683
CYP450 2D6 inhibitorNon-inhibitor0.8912
CYP450 2C19 inhibitorNon-inhibitor0.6877
CYP450 3A4 inhibitorInhibitor0.6042
CYP450 inhibitory promiscuityHigh CYP Inhibitory Promiscuity0.7788
Ames testNon AMES toxic0.6224
CarcinogenicityNon-carcinogens0.6471
BiodegradationNot ready biodegradable1.0
Rat acute toxicity2.4543 LD50, mol/kg Not applicable
hERG inhibition (predictor I)Weak inhibitor0.9777
hERG inhibition (predictor II)Non-inhibitor0.7307
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 alpha amino acids and derivatives. These are amino acids in which the amino group is attached to the carbon atom immediately adjacent to the carboxylate group (alpha carbon), or a derivative thereof.
KingdomChemical entities
Super ClassOrganic compounds
ClassOrganic acids and derivatives
Sub ClassCarboxylic acids and derivatives
Direct ParentAlpha amino acids and derivatives
Alternative ParentsIndoles and derivatives / Benzothiazoles / Phenylhydrazines / Organosulfonamides / Organic sulfonamides / Thiazoles / Heteroaromatic compounds / Aminosulfonyl compounds / N-acylimines / Azacyclic compounds
SubstituentsAlpha-amino acid or derivatives / 1,3-benzothiazole / Indole or derivatives / Phenylhydrazine / Monocyclic benzene moiety / Organic sulfonic acid amide / Organosulfonic acid amide / Benzenoid / Azole / Organic sulfonic acid or derivatives
Molecular FrameworkAromatic heteropolycyclic compounds
External Descriptorssulfonamide, thiazoloindole (CHEBI:43724 )

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
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. [PubMed:10592235 ]
Drug created on September 15, 2010 15:28 / Updated on June 11, 2017 21:14