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ID: ALA3220911
Max Phase: Preclinical
Molecular Formula: C18H15BrN4O4S2
Molecular Weight: 495.38
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: COc1nccnc1NS(=O)(=O)c1ccc(NC(=O)/C=C/c2ccc(Br)s2)cc1
Standard InChI: InChI=1S/C18H15BrN4O4S2/c1-27-18-17(20-10-11-21-18)23-29(25,26)14-6-2-12(3-7-14)22-16(24)9-5-13-4-8-15(19)28-13/h2-11H,1H3,(H,20,23)(H,22,24)/b9-5+
Standard InChI Key: KNRCRSVEUBDEFZ-WEVVVXLNSA-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: 495.38 | Molecular Weight (Monoisotopic): 493.9718 | AlogP: 3.76 | #Rotatable Bonds: 7 |
| Polar Surface Area: 110.28 | Molecular Species: ACID | HBA: 7 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 8 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 5.70 | CX Basic pKa: | CX LogP: 3.50 | CX LogD: 2.62 |
| Aromatic Rings: 3 | Heavy Atoms: 29 | QED Weighted: 0.48 | Np Likeness Score: -2.02 |
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):