| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA3927501
Max Phase: Preclinical
Molecular Formula: C29H27N7OS
Molecular Weight: 521.65
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CC(CN1CCOCC1)Nc1nc2ccc(-n3cnc4cnc5cnc(-c6ccccc6)cc5c43)cc2s1
Standard InChI: InChI=1S/C29H27N7OS/c1-19(17-35-9-11-37-12-10-35)33-29-34-23-8-7-21(13-27(23)38-29)36-18-32-26-16-31-25-15-30-24(14-22(25)28(26)36)20-5-3-2-4-6-20/h2-8,13-16,18-19H,9-12,17H2,1H3,(H,33,34)
Standard InChI Key: QTPICRJZYJHXSH-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: 521.65 | Molecular Weight (Monoisotopic): 521.1998 | AlogP: 5.38 | #Rotatable Bonds: 6 |
| Polar Surface Area: 80.99 | Molecular Species: NEUTRAL | HBA: 9 | HBD: 1 |
| #RO5 Violations: 2 | HBA (Lipinski): 8 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 2 |
| CX Acidic pKa: | CX Basic pKa: 6.64 | CX LogP: 4.63 | CX LogD: 4.56 |
| Aromatic Rings: 6 | Heavy Atoms: 38 | QED Weighted: 0.32 | Np Likeness Score: -1.70 |
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):