| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4875291
Max Phase: Preclinical
Molecular Formula: C31H22FN3O4
Molecular Weight: 519.53
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: COc1ccc(-c2ccc(OCc3ccccc3)c(F)c2)cc1C1=C(Nc2cccc(C#N)c2)C(=O)NC1=O
Standard InChI: InChI=1S/C31H22FN3O4/c1-38-26-12-10-21(22-11-13-27(25(32)16-22)39-18-19-6-3-2-4-7-19)15-24(26)28-29(31(37)35-30(28)36)34-23-9-5-8-20(14-23)17-33/h2-16H,18H2,1H3,(H2,34,35,36,37)
Standard InChI Key: CCACBAPOIYADMO-UHFFFAOYSA-N
Associated Targets(Human)
Serine/threonine-protein kinase 2 1640 Activities
Serine/threonine-protein kinase 10 2119 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
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: 519.53 | Molecular Weight (Monoisotopic): 519.1594 | AlogP: 5.43 | #Rotatable Bonds: 8 |
| Polar Surface Area: 100.45 | Molecular Species: NEUTRAL | HBA: 6 | HBD: 2 |
| #RO5 Violations: 2 | HBA (Lipinski): 7 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 2 |
| CX Acidic pKa: 9.68 | CX Basic pKa: | CX LogP: 5.00 | CX LogD: 5.00 |
| Aromatic Rings: 4 | Heavy Atoms: 39 | QED Weighted: 0.30 | Np Likeness Score: -0.83 |
References
| 1. Serafim RAM, Sorrell FJ, Berger BT, Collins RJ, Vasconcelos SNS, Massirer KB, Knapp S, Bennett J, Fedorov O, Patel H, Zuercher WJ, Elkins JM.. (2021) Discovery of a Potent Dual SLK/STK10 Inhibitor Based on a Maleimide Scaffold., 64 (18.0): [PMID:34463505] [10.1021/acs.jmedchem.0c01579] |
Source
Source(1):