| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4473963
Max Phase: Preclinical
Molecular Formula: C14H22N6O4
Molecular Weight: 338.37
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: NC(=O)C[C@H](NC(=O)[C@@H]1C[C@H](O)CN1)c1nc(N2CCCC2)no1
Standard InChI: InChI=1S/C14H22N6O4/c15-11(22)6-10(17-12(23)9-5-8(21)7-16-9)13-18-14(19-24-13)20-3-1-2-4-20/h8-10,16,21H,1-7H2,(H2,15,22)(H,17,23)/t8-,9-,10-/m0/s1
Standard InChI Key: SFGGVDXQGJRZAI-GUBZILKMSA-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: 338.37 | Molecular Weight (Monoisotopic): 338.1703 | AlogP: -1.57 | #Rotatable Bonds: 6 |
| Polar Surface Area: 146.61 | Molecular Species: BASE | HBA: 8 | HBD: 4 |
| #RO5 Violations: 0 | HBA (Lipinski): 10 | HBD (Lipinski): 5 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 11.69 | CX Basic pKa: 9.11 | CX LogP: -2.04 | CX LogD: -3.75 |
| Aromatic Rings: 1 | Heavy Atoms: 24 | QED Weighted: 0.49 | Np Likeness Score: -0.62 |
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):