| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4877101
Max Phase: Preclinical
Molecular Formula: C21H13N3O2
Molecular Weight: 339.35
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: N#Cc1cccc(NC2=C(c3cccc4ccccc34)C(=O)NC2=O)c1
Standard InChI: InChI=1S/C21H13N3O2/c22-12-13-5-3-8-15(11-13)23-19-18(20(25)24-21(19)26)17-10-4-7-14-6-1-2-9-16(14)17/h1-11H,(H2,23,24,25,26)
Standard InChI Key: KPRVTRYCSICYGC-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: 339.35 | Molecular Weight (Monoisotopic): 339.1008 | AlogP: 3.19 | #Rotatable Bonds: 3 |
| Polar Surface Area: 81.99 | Molecular Species: NEUTRAL | HBA: 4 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 5 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 9.55 | CX Basic pKa: | CX LogP: 2.79 | CX LogD: 2.79 |
| Aromatic Rings: 3 | Heavy Atoms: 26 | QED Weighted: 0.72 | Np Likeness Score: -0.72 |
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):