| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA5204067
Max Phase: Preclinical
Molecular Formula: C18H20N2O4S
Molecular Weight: 360.44
Associated Items:
Representations
Canonical SMILES: CCc1ccc(C(=O)NCC(=O)Nc2cccc(S(C)(=O)=O)c2)cc1
Standard InChI: InChI=1S/C18H20N2O4S/c1-3-13-7-9-14(10-8-13)18(22)19-12-17(21)20-15-5-4-6-16(11-15)25(2,23)24/h4-11H,3,12H2,1-2H3,(H,19,22)(H,20,21)
Standard InChI Key: BXCIGNMDXZNAJJ-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 |
|---|
Mechanisms of Action
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
|---|
Properties
| Molecular Weight: 360.44 | Molecular Weight (Monoisotopic): 360.1144 | AlogP: 2.02 | #Rotatable Bonds: 6 |
| 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: 12.99 | CX Basic pKa: | CX LogP: 1.76 | CX LogD: 1.76 |
| Aromatic Rings: 2 | Heavy Atoms: 25 | QED Weighted: 0.82 | Np Likeness Score: -1.99 |
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):