| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA5171557
Max Phase: Preclinical
Molecular Formula: C23H28N4O5S
Molecular Weight: 472.57
Associated Items:
Representations
Canonical SMILES: CCCn1nc(C(=O)Nc2cc(S(=O)(=O)N(CC)CC)ccc2OC)c2ccccc2c1=O
Standard InChI: InChI=1S/C23H28N4O5S/c1-5-14-27-23(29)18-11-9-8-10-17(18)21(25-27)22(28)24-19-15-16(12-13-20(19)32-4)33(30,31)26(6-2)7-3/h8-13,15H,5-7,14H2,1-4H3,(H,24,28)
Standard InChI Key: RQYCLUQRIBDANT-UHFFFAOYSA-N
Associated Targets(Human)
Nuclear factor of activated T-cells cytoplasmic 1 86 Activities
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: 472.57 | Molecular Weight (Monoisotopic): 472.1780 | AlogP: 3.10 | #Rotatable Bonds: 9 |
| Polar Surface Area: 110.60 | Molecular Species: NEUTRAL | HBA: 7 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 9 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 11.10 | CX Basic pKa: | CX LogP: 2.94 | CX LogD: 2.94 |
| Aromatic Rings: 3 | Heavy Atoms: 33 | QED Weighted: 0.51 | Np Likeness Score: -2.12 |
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):