| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA5177866
Max Phase: Preclinical
Molecular Formula: C18H17N3O4S
Molecular Weight: 371.42
Associated Items:
Representations
Canonical SMILES: CS(=O)(=O)c1cccc(NC(=O)CNC(=O)c2ccc3[nH]ccc3c2)c1
Standard InChI: InChI=1S/C18H17N3O4S/c1-26(24,25)15-4-2-3-14(10-15)21-17(22)11-20-18(23)13-5-6-16-12(9-13)7-8-19-16/h2-10,19H,11H2,1H3,(H,20,23)(H,21,22)
Standard InChI Key: WSFBNAYFAVQOBB-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
| 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 |
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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: 371.42 | Molecular Weight (Monoisotopic): 371.0940 | AlogP: 1.94 | #Rotatable Bonds: 5 |
| Polar Surface Area: 108.13 | Molecular Species: NEUTRAL | HBA: 4 | HBD: 3 |
| #RO5 Violations: 0 | HBA (Lipinski): 7 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 12.98 | CX Basic pKa: | CX LogP: 0.90 | CX LogD: 0.90 |
| Aromatic Rings: 3 | Heavy Atoms: 26 | QED Weighted: 0.64 | Np Likeness Score: -1.88 |
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):