| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA4461906
Max Phase: Preclinical
Molecular Formula: C15H16N6O5
Molecular Weight: 360.33
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: C#CC[C@H](NC(=O)N[C@H](C(=O)O)[C@@H](C)O)c1nc(-c2cnccn2)no1
Standard InChI: InChI=1S/C15H16N6O5/c1-3-4-9(18-15(25)19-11(8(2)22)14(23)24)13-20-12(21-26-13)10-7-16-5-6-17-10/h1,5-9,11,22H,4H2,2H3,(H,23,24)(H2,18,19,25)/t8-,9+,11+/m1/s1
Standard InChI Key: DGLNBPSKIUYJIJ-YWVKMMECSA-N
Associated Targets(Human)
Programmed cell death protein 1/Programmed cell death 1 ligand 1 1367 Activities
Programmed cell death 1 ligand 1 299 Activities
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Programmed cell death protein 1 14 Activities
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Associated Targets(non-human)
Programmed cell death 1 ligand 1 33 Activities
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Splenocyte 1641 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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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 |
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Properties
| Molecular Weight: 360.33 | Molecular Weight (Monoisotopic): 360.1182 | AlogP: -0.28 | #Rotatable Bonds: 7 |
| Polar Surface Area: 163.36 | Molecular Species: ACID | HBA: 8 | HBD: 4 |
| #RO5 Violations: 0 | HBA (Lipinski): 11 | HBD (Lipinski): 4 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: 3.94 | CX Basic pKa: 0.39 | CX LogP: -0.68 | CX LogD: -3.90 |
| Aromatic Rings: 2 | Heavy Atoms: 26 | QED Weighted: 0.49 | Np Likeness Score: -1.35 |
References
| 1. Blevins DJ, Hanley R, Bolduc T, Powell DA, Gignac M, Walker K, Carr MD, Hof F, Wulff JE.. (2019) In Vitro Assessment of Putative PD-1/PD-L1 Inhibitors: Suggestions of an Alternative Mode of Action., 10 (8): [PMID:31413804] [10.1021/acsmedchemlett.9b00221] |
| 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] |
Source
Source(1):