| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA3919207
Max Phase: Preclinical
Molecular Formula: C22H14N6
Molecular Weight: 362.40
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: c1ccc(-c2cc3c(cn2)ncc2ncn(-c4ccc5nc[nH]c5c4)c23)cc1
Standard InChI: InChI=1S/C22H14N6/c1-2-4-14(5-3-1)18-9-16-20(10-23-18)24-11-21-22(16)28(13-27-21)15-6-7-17-19(8-15)26-12-25-17/h1-13H,(H,25,26)
Standard InChI Key: KLCTWPGEFCWMHD-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: 362.40 | Molecular Weight (Monoisotopic): 362.1280 | AlogP: 4.51 | #Rotatable Bonds: 2 |
| Polar Surface Area: 72.28 | Molecular Species: NEUTRAL | HBA: 5 | 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: 3.40 | CX LogD: 3.37 |
| Aromatic Rings: 6 | Heavy Atoms: 28 | QED Weighted: 0.49 | Np Likeness Score: -1.08 |
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):