| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4535556
Max Phase: Preclinical
Molecular Formula: C19H26N4O6S
Molecular Weight: 438.51
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: COCCNC(=O)CC[C@H](NS(=O)(=O)C1CC1)c1nnc(-c2ccccc2OC)o1
Standard InChI: InChI=1S/C19H26N4O6S/c1-27-12-11-20-17(24)10-9-15(23-30(25,26)13-7-8-13)19-22-21-18(29-19)14-5-3-4-6-16(14)28-2/h3-6,13,15,23H,7-12H2,1-2H3,(H,20,24)/t15-/m0/s1
Standard InChI Key: FYAJXXVCAGXKAN-HNNXBMFYSA-N
Associated Targets(non-human)
Programmed cell death 1 ligand 1 33 Activities
Molecule Features
| Natural Product: No | Oral: No | Chemical Probe: No | Parenteral: No |
| Molecule Type: Unknown | 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: 438.51 | Molecular Weight (Monoisotopic): 438.1573 | AlogP: 1.41 | #Rotatable Bonds: 12 |
| Polar Surface Area: 132.65 | Molecular Species: NEUTRAL | HBA: 8 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 10 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 8.77 | CX Basic pKa: | CX LogP: -0.31 | CX LogD: -0.33 |
| Aromatic Rings: 2 | Heavy Atoms: 30 | QED Weighted: 0.48 | Np Likeness Score: -1.29 |
References
| 1. Wang T, Wu X, Guo C, Zhang K, Xu J, Li Z, Jiang S.. (2019) Development of Inhibitors of the Programmed Cell Death-1/Programmed Cell Death-Ligand 1 Signaling Pathway., 62 (4): [PMID:30247903] [10.1021/acs.jmedchem.8b00990] |
Source
Source(1):