| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA5184853
Max Phase: Preclinical
Molecular Formula: C25H19F2N3O3S2
Molecular Weight: 511.58
Associated Items:
Representations
Canonical SMILES: Cc1ccc2c(c1)C(c1ccc(-c3cncc(NS(=O)(=O)c4ccc(F)cc4F)c3)s1)N(C)C2=O
Standard InChI: InChI=1S/C25H19F2N3O3S2/c1-14-3-5-18-19(9-14)24(30(2)25(18)31)22-7-6-21(34-22)15-10-17(13-28-12-15)29-35(32,33)23-8-4-16(26)11-20(23)27/h3-13,24,29H,1-2H3
Standard InChI Key: RSIVIDZKCPRXPR-UHFFFAOYSA-N
Associated Targets(Human)
PRF1 Tchem Perforin-1 (540 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: 511.58 | Molecular Weight (Monoisotopic): 511.0836 | AlogP: 5.37 | #Rotatable Bonds: 5 |
| Polar Surface Area: 79.37 | Molecular Species: ACID | HBA: 5 | HBD: 1 |
| #RO5 Violations: 2 | HBA (Lipinski): 6 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 2 |
| CX Acidic pKa: 6.30 | CX Basic pKa: 2.58 | CX LogP: 4.43 | CX LogD: 3.69 |
| Aromatic Rings: 4 | Heavy Atoms: 35 | QED Weighted: 0.39 | Np Likeness Score: -1.67 |
References
| 1. Spicer JA, Huttunen KM, Jose J, Dimitrov I, Akhlaghi H, Sutton VR, Voskoboinik I, Trapani J.. (2022) Small Molecule Inhibitors of Lymphocyte Perforin as Focused Immunosuppressants for Infection and Autoimmunity., 65 (21.0): [PMID:36263926] [10.1021/acs.jmedchem.2c01338] |
Source
Source(1):