| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA5270041
Max Phase: Preclinical
Molecular Formula: C23H19FN4O5S
Molecular Weight: 482.49
Associated Items:
Representations
Canonical SMILES: COC(=O)c1cccc(N/N=C2\C(=O)Nc3ccc(S(=O)(=O)NCc4ccc(F)cc4)cc32)c1
Standard InChI: InChI=1S/C23H19FN4O5S/c1-33-23(30)15-3-2-4-17(11-15)27-28-21-19-12-18(9-10-20(19)26-22(21)29)34(31,32)25-13-14-5-7-16(24)8-6-14/h2-12,25,27H,13H2,1H3,(H,26,28,29)
Standard InChI Key: AFUSXRUYBQFNGT-UHFFFAOYSA-N
Associated Targets(Human)
Protein-tyrosine phosphatase 2C 2297 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: 482.49 | Molecular Weight (Monoisotopic): 482.1060 | AlogP: 2.86 | #Rotatable Bonds: 7 |
| Polar Surface Area: 125.96 | Molecular Species: NEUTRAL | HBA: 7 | HBD: 3 |
| #RO5 Violations: 0 | HBA (Lipinski): 9 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 9.19 | CX Basic pKa: 0.63 | CX LogP: 3.77 | CX LogD: 3.76 |
| Aromatic Rings: 3 | Heavy Atoms: 34 | QED Weighted: 0.35 | Np Likeness Score: -1.66 |
References
| 1. Zhang J, Zhang Y, Qu B, Yang H, Hu S, Dong X.. (2021) If small molecules immunotherapy comes, can the prime be far behind?, 218 [PMID:33773287] [10.1016/j.ejmech.2021.113356] |
Source
Source(1):