ID: ALA5202778
Chembl Id: CHEMBL5202778
PubChem CID: 168293066
Max Phase: Preclinical
Molecular Formula: C17H20N2O3S
Molecular Weight: 332.43
Associated Items:
Canonical SMILES: CCc1ccc(C(=O)Nc2cccc(CNS(C)(=O)=O)c2)cc1
Standard InChI: InChI=1S/C17H20N2O3S/c1-3-13-7-9-15(10-8-13)17(20)19-16-6-4-5-14(11-16)12-18-23(2,21)22/h4-11,18H,3,12H2,1-2H3,(H,19,20)
Standard InChI Key: DXLPVCVJJQWQFC-UHFFFAOYSA-N
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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| 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 |
| MESH ID | MESH Heading | EFO IDs | EFO Terms | Max Phase for Indication | References |
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| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
|---|
| Molecular Weight: 332.43 | Molecular Weight (Monoisotopic): 332.1195 | AlogP: 2.55 | #Rotatable Bonds: 6 |
| Polar Surface Area: 75.27 | Molecular Species: NEUTRAL | HBA: 3 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 5 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 11.26 | CX Basic pKa: | CX LogP: 2.46 | CX LogD: 2.46 |
| Aromatic Rings: 2 | Heavy Atoms: 23 | QED Weighted: 0.85 | Np Likeness Score: -1.69 |
| 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] |
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