| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA5280101
Max Phase: Preclinical
Molecular Formula: C25H31N3O5S2
Molecular Weight: 517.67
Associated Items:
Representations
Canonical SMILES: O=S(=O)(NC1CCCCC1)c1ccc2c(c1)C(=NO)c1cc(S(=O)(=O)NC3CCCCC3)ccc1-2
Standard InChI: InChI=1S/C25H31N3O5S2/c29-26-25-23-15-19(34(30,31)27-17-7-3-1-4-8-17)11-13-21(23)22-14-12-20(16-24(22)25)35(32,33)28-18-9-5-2-6-10-18/h11-18,27-29H,1-10H2
Standard InChI Key: JLCFMMIWBSZOIS-UHFFFAOYSA-N
Associated Targets(Human)
LN-229 376 Activities
U-118-MG 352 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: 517.67 | Molecular Weight (Monoisotopic): 517.1705 | AlogP: 4.12 | #Rotatable Bonds: 6 |
| Polar Surface Area: 124.93 | Molecular Species: ACID | HBA: 6 | HBD: 3 |
| #RO5 Violations: 1 | HBA (Lipinski): 8 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: 4.39 | CX Basic pKa: | CX LogP: 4.37 | CX LogD: 2.09 |
| Aromatic Rings: 2 | Heavy Atoms: 35 | QED Weighted: 0.34 | Np Likeness Score: -0.71 |
References
| 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] |
Source
Source(1):