ID: ALA5181607
Chembl Id: CHEMBL5181607
PubChem CID: 168272839
Max Phase: Preclinical
Molecular Formula: C17H16N2O3S2
Molecular Weight: 360.46
Associated Items:
Canonical SMILES: CS(=O)(=O)NCc1cccc(NC(=O)c2csc3ccccc23)c1
Standard InChI: InChI=1S/C17H16N2O3S2/c1-24(21,22)18-10-12-5-4-6-13(9-12)19-17(20)15-11-23-16-8-3-2-7-14(15)16/h2-9,11,18H,10H2,1H3,(H,19,20)
Standard InChI Key: IPRWDDRGVGTVQW-UHFFFAOYSA-N
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
| 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 |
|---|
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
|---|
| Molecular Weight: 360.46 | Molecular Weight (Monoisotopic): 360.0602 | AlogP: 3.20 | #Rotatable Bonds: 5 |
| Polar Surface Area: 75.27 | Molecular Species: NEUTRAL | HBA: 4 | 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: 2.38 | CX LogD: 2.38 |
| Aromatic Rings: 3 | Heavy Atoms: 24 | QED Weighted: 0.73 | Np Likeness Score: -2.00 |
| 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(1):
