| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA5181210
Max Phase: Preclinical
Molecular Formula: C11H6BrN3O2S2
Molecular Weight: 356.23
Associated Items:
Representations
Canonical SMILES: NN1C(=O)/C(=C2\C(=O)Nc3ccc(Br)cc32)SC1=S
Standard InChI: InChI=1S/C11H6BrN3O2S2/c12-4-1-2-6-5(3-4)7(9(16)14-6)8-10(17)15(13)11(18)19-8/h1-3H,13H2,(H,14,16)/b8-7+
Standard InChI Key: SQOPAIIHEQAZRE-BQYQJAHWSA-N
Associated Targets(Human)
Serine/threonine-protein kinase PIM1 9629 Activities
Associated Targets(non-human)
Dual specificity protein kinase CLK1 404 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: | 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: 356.23 | Molecular Weight (Monoisotopic): 354.9085 | AlogP: 1.85 | #Rotatable Bonds: 0 |
| Polar Surface Area: 75.43 | Molecular Species: NEUTRAL | HBA: 5 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 5 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 11.01 | CX Basic pKa: 2.55 | CX LogP: 2.16 | CX LogD: 2.16 |
| Aromatic Rings: 1 | Heavy Atoms: 19 | QED Weighted: 0.32 | Np Likeness Score: -1.12 |
References
| 1. Singh H, Agrawal DK.. (2022) Recent advances in the development of active hybrid molecules in the treatment of cardiovascular diseases., 62 [PMID:35364524] [10.1016/j.bmc.2022.116706] |
Source
Source(1):