| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4879311
Max Phase: Preclinical
Molecular Formula: C24H20N2O4
Molecular Weight: 400.43
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: COc1ccccc1C1=C(Nc2cccc(OCc3ccccc3)c2)C(=O)NC1=O
Standard InChI: InChI=1S/C24H20N2O4/c1-29-20-13-6-5-12-19(20)21-22(24(28)26-23(21)27)25-17-10-7-11-18(14-17)30-15-16-8-3-2-4-9-16/h2-14H,15H2,1H3,(H2,25,26,27,28)
Standard InChI Key: BVDCDXBKJXMPBK-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 |
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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: 400.43 | Molecular Weight (Monoisotopic): 400.1423 | AlogP: 3.75 | #Rotatable Bonds: 7 |
| Polar Surface Area: 76.66 | Molecular Species: NEUTRAL | HBA: 5 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 6 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 9.56 | CX Basic pKa: | CX LogP: 3.36 | CX LogD: 3.35 |
| Aromatic Rings: 3 | Heavy Atoms: 30 | QED Weighted: 0.59 | Np Likeness Score: -0.44 |
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):