| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4526375
Max Phase: Preclinical
Molecular Formula: C21H13F3N4O2S
Molecular Weight: 442.42
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: O=C(NCC(F)(F)F)c1cc(-c2cnn3cc(-c4ccc5ccoc5c4)cnc23)cs1
Standard InChI: InChI=1S/C21H13F3N4O2S/c22-21(23,24)11-26-20(29)18-6-14(10-31-18)16-8-27-28-9-15(7-25-19(16)28)13-2-1-12-3-4-30-17(12)5-13/h1-10H,11H2,(H,26,29)
Standard InChI Key: FQTQQQOXDGYLJS-UHFFFAOYSA-N
Associated Targets(Human)
Serine/threonine-protein kinase c-TAK1 2532 Activities
Molecule Features
| Natural Product: No | Oral: No | Chemical Probe: No | Parenteral: No |
| Molecule Type: Unknown | 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: 442.42 | Molecular Weight (Monoisotopic): 442.0711 | AlogP: 5.16 | #Rotatable Bonds: 4 |
| Polar Surface Area: 72.43 | Molecular Species: NEUTRAL | HBA: 6 | HBD: 1 |
| #RO5 Violations: 1 | HBA (Lipinski): 6 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: 13.90 | CX Basic pKa: 0.98 | CX LogP: 4.05 | CX LogD: 4.05 |
| Aromatic Rings: 5 | Heavy Atoms: 31 | QED Weighted: 0.42 | Np Likeness Score: -1.41 |
References
| 1. Sloman DL, Noucti N, Altman MD, Chen D, Mislak AC, Szewczak A, Hayashi M, Warren L, Dellovade T, Wu Z, Marcus J, Walker D, Su HP, Edavettal SC, Munshi S, Hutton M, Nuthall H, Stanton MG.. (2016) Optimization of microtubule affinity regulating kinase (MARK) inhibitors with improved physical properties., 26 (17): [PMID:27491711] [10.1016/j.bmcl.2016.02.003] |
Source
Source(1):