| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4475393
Max Phase: Preclinical
Molecular Formula: C14H27N7O7
Molecular Weight: 405.41
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: NCCCC[C@H](NC(=O)N[C@@H](CC(N)=O)C(=O)NNC(=O)[C@@H](N)CO)C(=O)O
Standard InChI: InChI=1S/C14H27N7O7/c15-4-2-1-3-8(13(26)27)18-14(28)19-9(5-10(17)23)12(25)21-20-11(24)7(16)6-22/h7-9,22H,1-6,15-16H2,(H2,17,23)(H,20,24)(H,21,25)(H,26,27)(H2,18,19,28)/t7-,8-,9-/m0/s1
Standard InChI Key: ATJFXPNBJOTGGR-CIUDSAMLSA-N
Associated Targets(non-human)
Programmed cell death 1 ligand 1 33 Activities
Splenocyte 1641 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
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: 405.41 | Molecular Weight (Monoisotopic): 405.1972 | AlogP: -4.42 | #Rotatable Bonds: 12 |
| Polar Surface Area: 251.99 | Molecular Species: ZWITTERION | HBA: 8 | HBD: 9 |
| #RO5 Violations: 1 | HBA (Lipinski): 14 | HBD (Lipinski): 12 | #RO5 Violations (Lipinski): 2 |
| CX Acidic pKa: 3.57 | CX Basic pKa: 10.44 | CX LogP: -7.53 | CX LogD: -7.77 |
| Aromatic Rings: 0 | Heavy Atoms: 28 | QED Weighted: 0.11 | Np Likeness Score: 0.11 |
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] |
| 2. Chen T, Li Q, Liu Z, Chen Y, Feng F, Sun H.. (2019) Peptide-based and small synthetic molecule inhibitors on PD-1/PD-L1 pathway: A new choice for immunotherapy?, 161 [PMID:30384043] [10.1016/j.ejmech.2018.10.044] |
| 3. Pan C, Yang H, Lu Y, Hu S, Wu Y, He Q, Dong X.. (2021) Recent advance of peptide-based molecules and nonpeptidic small-molecules modulating PD-1/PD-L1 protein-protein interaction or targeting PD-L1 protein degradation., 213 [PMID:33454550] [10.1016/j.ejmech.2021.113170] |
| 4. Wu C, Cao X, Zhang X.. (2021) VISTA inhibitors in cancer immunotherapy: a short perspective on recent progresses., 12 (10.0): [PMID:34778768] [10.1039/D1MD00185J] |
Source
Source(1):