| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4583668
Max Phase: Preclinical
Molecular Formula: C18H24N6O6
Molecular Weight: 420.43
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: C[C@@H](O)[C@H](NC(=O)N[C@@H](CC(N)=O)c1nc([C@@H](N)Cc2ccccc2)no1)C(=O)O
Standard InChI: InChI=1S/C18H24N6O6/c1-9(25)14(17(27)28)22-18(29)21-12(8-13(20)26)16-23-15(24-30-16)11(19)7-10-5-3-2-4-6-10/h2-6,9,11-12,14,25H,7-8,19H2,1H3,(H2,20,26)(H,27,28)(H2,21,22,29)/t9-,11+,12+,14+/m1/s1
Standard InChI Key: VWJLPYZERRUIGS-XVSYOHENSA-N
Associated Targets(Human)
V-type immunoglobulin domain-containing suppressor of T-cell activation 14 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: 420.43 | Molecular Weight (Monoisotopic): 420.1757 | AlogP: -0.64 | #Rotatable Bonds: 10 |
| Polar Surface Area: 206.69 | Molecular Species: ACID | HBA: 8 | HBD: 6 |
| #RO5 Violations: 1 | HBA (Lipinski): 12 | HBD (Lipinski): 8 | #RO5 Violations (Lipinski): 2 |
| CX Acidic pKa: 3.50 | CX Basic pKa: 7.46 | CX LogP: -3.27 | CX LogD: -3.51 |
| Aromatic Rings: 2 | Heavy Atoms: 30 | QED Weighted: 0.29 | Np Likeness Score: -0.65 |
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):