| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA3910848
Max Phase: Preclinical
Molecular Formula: C22H13N5S
Molecular Weight: 379.45
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: c1cnc2ccc(-n3cnc4cnc5cnc(-c6ccsc6)cc5c43)cc2c1
Standard InChI: InChI=1S/C22H13N5S/c1-2-14-8-16(3-4-18(14)23-6-1)27-13-26-21-11-25-20-10-24-19(9-17(20)22(21)27)15-5-7-28-12-15/h1-13H
Standard InChI Key: NTHOVVGBWASJDT-UHFFFAOYSA-N
Associated Targets(Human)
Mitogen-activated protein kinase kinase kinase 8 459 Activities
Tyrosine-protein kinase receptor FLT3 13481 Activities
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MAP kinase signal-integrating kinase 2 3518 Activities
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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: 379.45 | Molecular Weight (Monoisotopic): 379.0892 | AlogP: 5.25 | #Rotatable Bonds: 2 |
| Polar Surface Area: 56.49 | Molecular Species: NEUTRAL | HBA: 6 | HBD: 0 |
| #RO5 Violations: 1 | HBA (Lipinski): 5 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: | CX Basic pKa: 4.77 | CX LogP: 4.05 | CX LogD: 4.05 |
| Aromatic Rings: 6 | Heavy Atoms: 28 | QED Weighted: 0.41 | Np Likeness Score: -1.71 |
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):