| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA5180610
Max Phase: Preclinical
Molecular Formula: C20H18N2O4S
Molecular Weight: 382.44
Associated Items:
Representations
Canonical SMILES: CS(=O)(=O)c1cccc(NC(=O)CNC(=O)c2ccc3ccccc3c2)c1
Standard InChI: InChI=1S/C20H18N2O4S/c1-27(25,26)18-8-4-7-17(12-18)22-19(23)13-21-20(24)16-10-9-14-5-2-3-6-15(14)11-16/h2-12H,13H2,1H3,(H,21,24)(H,22,23)
Standard InChI Key: ALIXWMXCQSVATQ-UHFFFAOYSA-N
Associated Targets(Human)
Serine/threonine protein phosphatase 2B catalytic subunit, alpha isoform 1831 Activities
Nuclear factor of activated T-cells cytoplasmic 1 86 Activities
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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 |
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Properties
| Molecular Weight: 382.44 | Molecular Weight (Monoisotopic): 382.0987 | AlogP: 2.61 | #Rotatable Bonds: 5 |
| Polar Surface Area: 92.34 | Molecular Species: NEUTRAL | HBA: 4 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 6 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 12.98 | CX Basic pKa: | CX LogP: 1.79 | CX LogD: 1.79 |
| Aromatic Rings: 3 | Heavy Atoms: 27 | QED Weighted: 0.71 | Np Likeness Score: -1.77 |
References
| 1. Sánchez-Morales A, Biçer A, Panagiotopoulos V, Crecente-Garcia S, Benaiges C, Bayod S, Luís Hernández J, Busqué F, Matsoukas MT, Pérez-Riba M, Alibés R.. (2022) Design and synthesis of a novel non peptide CN-NFATc signaling inhibitor for tumor suppression in triple negative breast cancer., 238 [PMID:35700596] [10.1016/j.ejmech.2022.114514] |
Source
Source(1):