| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA3220914
Max Phase: Preclinical
Molecular Formula: C20H15N5O6S2
Molecular Weight: 485.50
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: C#CCOc1nccnc1NS(=O)(=O)c1ccc(NC(=O)/C=C/c2sccc2[N+](=O)[O-])cc1
Standard InChI: InChI=1S/C20H15N5O6S2/c1-2-12-31-20-19(21-10-11-22-20)24-33(29,30)15-5-3-14(4-6-15)23-18(26)8-7-17-16(25(27)28)9-13-32-17/h1,3-11,13H,12H2,(H,21,24)(H,23,26)/b8-7+
Standard InChI Key: OJZVHLNZYVNKKI-BQYQJAHWSA-N
Associated Targets(Human)
Mixed lineage kinase domain-like protein 71 Activities
HT-29 80576 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: Small molecule | 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 |
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Mechanisms of Action
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
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Properties
| Molecular Weight: 485.50 | Molecular Weight (Monoisotopic): 485.0464 | AlogP: 2.91 | #Rotatable Bonds: 9 |
| Polar Surface Area: 153.42 | Molecular Species: ACID | HBA: 9 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 11 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: 5.70 | CX Basic pKa: | CX LogP: 2.73 | CX LogD: 1.85 |
| Aromatic Rings: 3 | Heavy Atoms: 33 | QED Weighted: 0.20 | Np Likeness Score: -1.86 |
References
| 1. Liao D, Sun L, Liu W, He S, Wang X, Lei X. (2014) Necrosulfonamide inhibits necroptosis by selectively targeting the mixed lineage kinase domain-like protein, 5 (3): [10.1039/C3MD00278K] |
Source
Source(1):