| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA3939592
Max Phase: Preclinical
Molecular Formula: C30H28N8O
Molecular Weight: 516.61
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CC(CN1CCOCC1)Nc1ccc2cc(-n3cnc4cnc5cnc(-c6ccncc6)cc5c43)ccc2n1
Standard InChI: InChI=1S/C30H28N8O/c1-20(18-37-10-12-39-13-11-37)35-29-5-2-22-14-23(3-4-25(22)36-29)38-19-34-28-17-33-27-16-32-26(15-24(27)30(28)38)21-6-8-31-9-7-21/h2-9,14-17,19-20H,10-13,18H2,1H3,(H,35,36)
Standard InChI Key: ZMWQOLGHIDQXCJ-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: 516.61 | Molecular Weight (Monoisotopic): 516.2386 | AlogP: 4.71 | #Rotatable Bonds: 6 |
| Polar Surface Area: 93.88 | Molecular Species: NEUTRAL | HBA: 9 | HBD: 1 |
| #RO5 Violations: 1 | HBA (Lipinski): 9 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: | CX Basic pKa: 6.99 | CX LogP: 3.34 | CX LogD: 3.19 |
| Aromatic Rings: 6 | Heavy Atoms: 39 | QED Weighted: 0.34 | Np Likeness Score: -1.41 |
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):