Cdk1 Inhibitor is an indolylmethylene-2-indolinone derivative that exhibits potent anti-proliferative properties (IC50 = 2 μM HeLa cells). Cdk1 Inhibitor acts as a selective and ATP-competitive inhibitor of Cdk1/cyclin B (IC|50|= 5.8 μM). Also inhibits Cdk5 with a IC|50|= 25 μM. Binds to the ATP pocket on the Cdk1 active site. Does not affect the activity of GSK-3b even at 100 μM concentrations.
| Pubchem Sid | 504750586 |
|---|---|
| Pubchem Sid Url | https://pubchem.ncbi.nlm.nih.gov/substance/504750586 |
| Sonrisas canónicas | C1=CC=C2C(=C1)C(=CC3=C(NC4=CC=CC=C43)Cl)C(=O)N2 |
| IUPAC Name | 3-[(2-chloro-1H-indol-3-yl)methylidene]-1H-indol-2-one |
| InChIKey | QJKBRWSJWQVKLY-UHFFFAOYSA-N |
| INCHI | 1S/C17H11ClN2O/c18-16-12(10-5-1-3-7-14(10)19-16)9-13-11-6-2-4-8-15(11)20-17(13)21/h1-9,19H,(H,20,21) |
| Isómeros SMILES | C1=CC=C2C(=C1)C(=CC3=C(NC4=CC=CC=C43)Cl)C(=O)N2 |
| Peso molecular | 294.7 |
| Reaxy-Rn | 29374071 |
| Reaxys-RN_link_address | https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=29374071&ln= |
Comprehensive hazard, handling, storage, and regulatory compliance document.
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View spec sheet →Taxonomy Tree
| Kingdom | Organic compounds |
|---|---|
| Superclass | Organoheterocyclic compounds |
| Clase | Indoles and derivatives |
| Subclass | Indoles |
| Intermediate Tree Nodes | Not available |
| Direct Parent | Indoles |
| Alternative Parents | Indolines Substituted pyrroles Benzenoids Aryl chlorides Heteroaromatic compounds Secondary carboxylic acid amides Lactams Azacyclic compounds Organopnictogen compounds Organonitrogen compounds Organochlorides Organic oxides Hydrocarbon derivatives Carbonyl compounds |
| Molecular Framework | Aromatic heteropolycyclic compounds |
| Substituents | Indole - Dihydroindole - Aryl chloride - Aryl halide - Substituted pyrrole - Benzenoid - Pyrrole - Heteroaromatic compound - Secondary carboxylic acid amide - Lactam - Carboxamide group - Carboxylic acid derivative - Azacycle - Hydrocarbon derivative - Organooxygen compound - Organonitrogen compound - Organochloride - Organohalogen compound - Organic oxide - Organopnictogen compound - Carbonyl group - Organic oxygen compound - Organic nitrogen compound - Aromatic heteropolycyclic compound |
| Descripción | This compound belongs to the class of organic compounds known as indoles. These are compounds containing an indole moiety, which consists of pyrrole ring fused to benzene to form 2,3-benzopyrrole. |
| External Descriptors | Not available |
| Activity Type | Activity Value -log(M) | Mechanism of Action | Activity Reference | Publications (PubMed IDs) |
|---|
| Solubilidad | DMSO |
|---|---|
| Punto de ebullición (°C) | ~518.02° C (Predicted) |
| Punto de fusión (°C) | ~221.02° C (Predicted) |
| Peso molecular | 294.700 g/mol |
| XLogP3 | 4.000 |
| Hydrogen Bond Donor Count | 2 |
| Hydrogen Bond Acceptor Count | 1 |
| Rotatable Bond Count | 1 |
| Exact Mass | 294.056 Da |
| Monoisotopic Mass | 294.056 Da |
| Topological Polar Surface Area | 44.900 Ų |
| Heavy Atom Count | 21 |
| Formal Charge | 0 |
| Complexity | 464.000 |
| Isotope Atom Count | 0 |
| Defined Atom Stereocenter Count | 0 |
| Undefined Atom Stereocenter Count | 0 |
| Defined Bond Stereocenter Count | 0 |
| Undefined Bond Stereocenter Count | 1 |
| The total count of all stereochemical bonds | 1 |
| Covalently-Bonded Unit Count | 1 |
I2215162