ID: ALA5271368
Chembl Id: CHEMBL5271368
Max Phase: Preclinical
Molecular Formula: C11H11NOS
Molecular Weight: 205.28
Associated Items:
Canonical SMILES: C#Cc1nc(C2=C(C)[C@H](O)CC2)cs1
Standard InChI: InChI=1S/C11H11NOS/c1-3-11-12-9(6-14-11)8-4-5-10(13)7(8)2/h1,6,10,13H,4-5H2,2H3/t10-/m1/s1
Standard InChI Key: UBTALUNCVHPQQK-SNVBAGLBSA-N
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
| 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 |
| MESH ID | MESH Heading | EFO IDs | EFO Terms | Max Phase for Indication | References |
|---|
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
|---|
| Molecular Weight: 205.28 | Molecular Weight (Monoisotopic): 205.0561 | AlogP: 2.05 | #Rotatable Bonds: 1 |
| Polar Surface Area: 33.12 | Molecular Species: NEUTRAL | HBA: 3 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 2 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 0.91 | CX LogP: 1.96 | CX LogD: 1.96 |
| Aromatic Rings: 1 | Heavy Atoms: 14 | QED Weighted: 0.71 | Np Likeness Score: 0.68 |
| 1. Yin L, Liu P, Jin Y, Ning Z, Yang Y, Gao H.. (2022) Ferroptosis-related small-molecule compounds in cancer therapy: Strategies and applications., 244 [PMID:36332549] [10.1016/j.ejmech.2022.114861] |
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