| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4877795
Max Phase: Preclinical
Molecular Formula: C18H16N2O5S
Molecular Weight: 372.40
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: COc1ccccc1C1=C(Nc2cccc(S(C)(=O)=O)c2)C(=O)NC1=O
Standard InChI: InChI=1S/C18H16N2O5S/c1-25-14-9-4-3-8-13(14)15-16(18(22)20-17(15)21)19-11-6-5-7-12(10-11)26(2,23)24/h3-10H,1-2H3,(H2,19,20,21,22)
Standard InChI Key: LBJAKOPDRBCRJD-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: 372.40 | Molecular Weight (Monoisotopic): 372.0780 | AlogP: 1.58 | #Rotatable Bonds: 5 |
| Polar Surface Area: 101.57 | Molecular Species: NEUTRAL | HBA: 6 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 7 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 9.56 | CX Basic pKa: | CX LogP: 0.63 | CX LogD: 0.63 |
| Aromatic Rings: 2 | Heavy Atoms: 26 | QED Weighted: 0.77 | Np Likeness Score: -0.76 |
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):