| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA3928698
Max Phase: Preclinical
Molecular Formula: C22H14N4S
Molecular Weight: 366.45
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: N#CCc1ccc(-n2cnc3cnc4ccc(-c5ccsc5)cc4c32)cc1
Standard InChI: InChI=1S/C22H14N4S/c23-9-7-15-1-4-18(5-2-15)26-14-25-21-12-24-20-6-3-16(11-19(20)22(21)26)17-8-10-27-13-17/h1-6,8,10-14H,7H2
Standard InChI Key: LAPRMRQFLNUIQX-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: 366.45 | Molecular Weight (Monoisotopic): 366.0939 | AlogP: 5.37 | #Rotatable Bonds: 3 |
| Polar Surface Area: 54.50 | Molecular Species: NEUTRAL | HBA: 5 | HBD: 0 |
| #RO5 Violations: 1 | HBA (Lipinski): 4 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: 13.87 | CX Basic pKa: 2.77 | CX LogP: 4.42 | CX LogD: 4.42 |
| Aromatic Rings: 5 | Heavy Atoms: 27 | QED Weighted: 0.43 | Np Likeness Score: -1.55 |
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):