N-methyl-{4-[2-(7-oxo-6,7-dihydro-8H-[1,3]thiazolo[5,4-e]indol-8-ylidene)hydrazino]phenyl}methanesulfonamide
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Identification
- Generic Name
- N-methyl-{4-[2-(7-oxo-6,7-dihydro-8H-[1,3]thiazolo[5,4-e]indol-8-ylidene)hydrazino]phenyl}methanesulfonamide
- DrugBank Accession Number
- DB08123
- Background
Not Available
- Type
- Small Molecule
- Groups
- Experimental
- Structure
- Weight
- Average: 401.463
Monoisotopic: 401.061630751 - Chemical Formula
- C17H15N5O3S2
- Synonyms
- Not Available
Pharmacology
- Indication
Not Available
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- Pharmacodynamics
Not Available
- Mechanism of action
Target Actions Organism UCyclin-dependent kinase 2 Not Available Humans - 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
- Improve decision support & research outcomesWith structured adverse effects data, including: blackbox warnings, adverse reactions, warning & precautions, & incidence rates. View sample adverse effects data in our new Data Library!Improve decision support & research outcomes with our structured adverse effects data.
- 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 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.
- Kingdom
- Organic compounds
- Super Class
- Organic acids and derivatives
- Class
- Carboxylic acids and derivatives
- Sub Class
- Amino acids, peptides, and analogues
- Direct Parent
- Alpha amino acids and derivatives
- Alternative Parents
- Indoles and derivatives / Benzothiazoles / Phenylhydrazines / Organosulfonamides / Organic sulfonamides / Thiazoles / Heteroaromatic compounds / Aminosulfonyl compounds / N-acylimines / Azacyclic compounds show 5 more
- Substituents
- 1,3-benzothiazole / Alpha-amino acid or derivatives / Aminosulfonyl compound / Aromatic heteropolycyclic compound / Azacycle / Azole / Benzenoid / Carbonyl group / Heteroaromatic compound / Hydrazine derivative show 19 more
- Molecular Framework
- Aromatic heteropolycyclic compounds
- External Descriptors
- sulfonamide, thiazoloindole (CHEBI:43724)
- Affected organisms
- Not Available
Chemical Identifiers
- UNII
- Not Available
- CAS number
- Not Available
- InChI Key
- GEWPSTLKJDIUHW-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
References
- General References
- Not Available
- External Links
- PubChem Compound
- 5288709
- PubChem Substance
- 99444594
- ChemSpider
- 4450813
- BindingDB
- 7769
- ChEMBL
- CHEMBL1234086
- ZINC
- ZINC000010254750
- PDBe Ligand
- LS2
- PDB Entries
- 1ke6
Clinical Trials
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
Property Value Source Water Solubility 0.0336 mg/mL ALOGPS logP 1.79 ALOGPS logP 1.8 Chemaxon logS -4.1 ALOGPS pKa (Strongest Acidic) 8.38 Chemaxon pKa (Strongest Basic) 1.57 Chemaxon Physiological Charge 0 Chemaxon Hydrogen Acceptor Count 6 Chemaxon Hydrogen Donor Count 3 Chemaxon Polar Surface Area 112.55 Å2 Chemaxon Rotatable Bond Count 4 Chemaxon Refractivity 104.93 m3·mol-1 Chemaxon Polarizability 40.12 Å3 Chemaxon Number of Rings 4 Chemaxon Bioavailability 1 Chemaxon Rule of Five Yes Chemaxon Ghose Filter Yes Chemaxon Veber's Rule No Chemaxon MDDR-like Rule No Chemaxon - Predicted ADMET Features
Property Value Probability Human Intestinal Absorption + 0.9678 Blood Brain Barrier + 0.5084 Caco-2 permeable - 0.6478 P-glycoprotein substrate Non-substrate 0.5219 P-glycoprotein inhibitor I Non-inhibitor 0.7962 P-glycoprotein inhibitor II Non-inhibitor 0.8895 Renal organic cation transporter Non-inhibitor 0.7784 CYP450 2C9 substrate Non-substrate 0.5 CYP450 2D6 substrate Non-substrate 0.8287 CYP450 3A4 substrate Substrate 0.5194 CYP450 1A2 substrate Non-inhibitor 0.6987 CYP450 2C9 inhibitor Non-inhibitor 0.5683 CYP450 2D6 inhibitor Non-inhibitor 0.8912 CYP450 2C19 inhibitor Non-inhibitor 0.6877 CYP450 3A4 inhibitor Inhibitor 0.6042 CYP450 inhibitory promiscuity High CYP Inhibitory Promiscuity 0.7788 Ames test Non AMES toxic 0.6224 Carcinogenicity Non-carcinogens 0.6471 Biodegradation Not ready biodegradable 1.0 Rat acute toxicity 2.4543 LD50, mol/kg Not applicable hERG inhibition (predictor I) Weak inhibitor 0.9777 hERG inhibition (predictor II) Non-inhibitor 0.7307
Spectra
- Mass Spec (NIST)
- Not Available
- Spectra
Spectrum Spectrum Type Splash Key Predicted MS/MS Spectrum - 10V, Positive (Annotated) Predicted LC-MS/MS splash10-0udi-0004900000-34bd6b9d6add64c3ae2d Predicted MS/MS Spectrum - 20V, Positive (Annotated) Predicted LC-MS/MS splash10-0kmi-0009200000-fdd3107d85c25a86f759 Predicted MS/MS Spectrum - 10V, Negative (Annotated) Predicted LC-MS/MS splash10-0uxr-0006900000-f4e69d610ccc4d9e82f6 Predicted MS/MS Spectrum - 20V, Negative (Annotated) Predicted LC-MS/MS splash10-0w90-9008800000-bbbd3598c9190fa90405 Predicted MS/MS Spectrum - 40V, Positive (Annotated) Predicted LC-MS/MS splash10-0zmr-2938300000-56fab9175b7184979a43 Predicted MS/MS Spectrum - 40V, Negative (Annotated) Predicted LC-MS/MS splash10-0006-9523000000-c4deafa5ed81943eac51 Predicted 1H NMR Spectrum 1D NMR Not Applicable Predicted 13C NMR Spectrum 1D NMR Not Applicable - Chromatographic Properties
Collision Cross Sections (CCS)
Adduct CCS Value (Å2) Source type Source [M-H]- 180.92735 predictedDeepCCS 1.0 (2019) [M+H]+ 183.32292 predictedDeepCCS 1.0 (2019) [M+Na]+ 189.38797 predictedDeepCCS 1.0 (2019)
Targets
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1. DetailsCyclin-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
- 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 21:28 / Updated at June 12, 2020 16:52