| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA5198672
Max Phase: Preclinical
Molecular Formula: C12H8BrN3O2S2
Molecular Weight: 370.25
Associated Items:
Representations
Canonical SMILES: CN1C(=O)/C(=C2/SC(=S)N(N)C2=O)c2cc(Br)ccc21
Standard InChI: InChI=1S/C12H8BrN3O2S2/c1-15-7-3-2-5(13)4-6(7)8(10(15)17)9-11(18)16(14)12(19)20-9/h2-4H,14H2,1H3/b9-8+
Standard InChI Key: BHDHBRWUAQYRCT-CMDGGOBGSA-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 |
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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: 370.25 | Molecular Weight (Monoisotopic): 368.9241 | AlogP: 1.87 | #Rotatable Bonds: 0 |
| Polar Surface Area: 66.64 | Molecular Species: NEUTRAL | HBA: 5 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 5 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 2.55 | CX LogP: 2.03 | CX LogD: 2.03 |
| Aromatic Rings: 1 | Heavy Atoms: 20 | QED Weighted: 0.33 | Np Likeness Score: -1.20 |
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):