| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA3937721
Max Phase: Preclinical
Molecular Formula: C21H13N5S
Molecular Weight: 367.44
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: N#CCc1ccc(-n2cnc3cnc4cnc(-c5ccsc5)cc4c32)cc1
Standard InChI: InChI=1S/C21H13N5S/c22-7-5-14-1-3-16(4-2-14)26-13-25-20-11-24-19-10-23-18(9-17(19)21(20)26)15-6-8-27-12-15/h1-4,6,8-13H,5H2
Standard InChI Key: ZZNXKYLUGWNRGG-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: 367.44 | Molecular Weight (Monoisotopic): 367.0892 | AlogP: 4.76 | #Rotatable Bonds: 3 |
| Polar Surface Area: 67.39 | Molecular Species: NEUTRAL | HBA: 6 | HBD: 0 |
| #RO5 Violations: 0 | HBA (Lipinski): 5 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 13.87 | CX Basic pKa: 2.58 | CX LogP: 3.59 | CX LogD: 3.59 |
| Aromatic Rings: 5 | Heavy Atoms: 27 | QED Weighted: 0.46 | Np Likeness Score: -1.62 |
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):