| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA3981321
Max Phase: Preclinical
Molecular Formula: C21H19N7
Molecular Weight: 369.43
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: c1nc2ccc(-n3cnc4cnc5cnc(N6CCCCC6)cc5c43)cc2[nH]1
Standard InChI: InChI=1S/C21H19N7/c1-2-6-27(7-3-1)20-9-15-18(10-23-20)22-11-19-21(15)28(13-26-19)14-4-5-16-17(8-14)25-12-24-16/h4-5,8-13H,1-3,6-7H2,(H,24,25)
Standard InChI Key: BQNLSAONLCMRGJ-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: 369.43 | Molecular Weight (Monoisotopic): 369.1702 | AlogP: 3.84 | #Rotatable Bonds: 2 |
| Polar Surface Area: 75.52 | Molecular Species: NEUTRAL | HBA: 6 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 7 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 12.22 | CX Basic pKa: 6.32 | CX LogP: 2.92 | CX LogD: 2.89 |
| Aromatic Rings: 5 | Heavy Atoms: 28 | QED Weighted: 0.51 | Np Likeness Score: -1.39 |
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):