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ID: ALA5195853
Max Phase: Preclinical
Molecular Formula: C17H17N3O3S
Molecular Weight: 343.41
Associated Items:
Representations
Canonical SMILES: CS(=O)(=O)NCc1cccc(NC(=O)c2ccc3[nH]ccc3c2)c1
Standard InChI: InChI=1S/C17H17N3O3S/c1-24(22,23)19-11-12-3-2-4-15(9-12)20-17(21)14-5-6-16-13(10-14)7-8-18-16/h2-10,18-19H,11H2,1H3,(H,20,21)
Standard InChI Key: OYMLGIJIWYREQR-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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Associated Targets(non-human)
4T1 1737 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 |
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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: 343.41 | Molecular Weight (Monoisotopic): 343.0991 | AlogP: 2.47 | #Rotatable Bonds: 5 |
| Polar Surface Area: 91.06 | Molecular Species: NEUTRAL | HBA: 3 | HBD: 3 |
| #RO5 Violations: 0 | HBA (Lipinski): 6 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 11.26 | CX Basic pKa: | CX LogP: 1.60 | CX LogD: 1.60 |
| Aromatic Rings: 3 | Heavy Atoms: 24 | QED Weighted: 0.66 | Np Likeness Score: -1.59 |
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):