| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA3980906
Max Phase: Preclinical
Molecular Formula: C20H12N6S
Molecular Weight: 368.43
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: c1nc2ccc(-n3cnc4cnc5cnc(-c6ccsc6)cc5c43)cc2[nH]1
Standard InChI: InChI=1S/C20H12N6S/c1-2-15-17(24-10-23-15)5-13(1)26-11-25-19-8-22-18-7-21-16(6-14(18)20(19)26)12-3-4-27-9-12/h1-11H,(H,23,24)
Standard InChI Key: VVXFXVFJMAGVLA-UHFFFAOYSA-N
Associated Targets(Human)
Mitogen-activated protein kinase kinase kinase 8 459 Activities
Molecule Features
| Natural Product: No | Oral: No | Chemical Probe: No | Parenteral: No |
| Molecule Type: Small molecule | Topical: No | First In Class: No | Black Box: No |
| Chirality: No | Availability: No | Prodrug: No |
Drug Indications
| MESH ID | MESH Heading | EFO IDs | EFO Terms | Max Phase for Indication | References |
|---|
Mechanisms of Action
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
|---|
Properties
| Molecular Weight: 368.43 | Molecular Weight (Monoisotopic): 368.0844 | AlogP: 4.57 | #Rotatable Bonds: 2 |
| Polar Surface Area: 72.28 | Molecular Species: NEUTRAL | HBA: 6 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 6 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 12.22 | CX Basic pKa: 6.31 | CX LogP: 3.18 | CX LogD: 3.15 |
| Aromatic Rings: 6 | Heavy Atoms: 27 | QED Weighted: 0.49 | Np Likeness Score: -1.65 |
References
| 1. Glatthar R, Stojanovic A, Troxler T, Mattes H, Möbitz H, Beerli R, Blanz J, Gassmann E, Drückes P, Fendrich G, Gutmann S, Martiny-Baron G, Spence F, Hornfeld J, Peel JE, Sparrer H.. (2016) Discovery of Imidazoquinolines as a Novel Class of Potent, Selective, and in Vivo Efficacious Cancer Osaka Thyroid (COT) Kinase Inhibitors., 59 (16): [PMID:27502541] [10.1021/acs.jmedchem.6b00598] |
Source
Source(1):