| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA4532684
Max Phase: Preclinical
Molecular Formula: C7H13N5O3
Molecular Weight: 215.21
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: NC(=O)C[C@H](N)c1nc([C@@H](N)CO)no1
Standard InChI: InChI=1S/C7H13N5O3/c8-3(1-5(10)14)7-11-6(12-15-7)4(9)2-13/h3-4,13H,1-2,8-9H2,(H2,10,14)/t3-,4-/m0/s1
Standard InChI Key: GBRIVGUQMYWVTC-IMJSIDKUSA-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
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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 |
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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: 215.21 | Molecular Weight (Monoisotopic): 215.1018 | AlogP: -2.06 | #Rotatable Bonds: 5 |
| Polar Surface Area: 154.28 | Molecular Species: NEUTRAL | HBA: 7 | HBD: 4 |
| #RO5 Violations: 0 | HBA (Lipinski): 8 | HBD (Lipinski): 7 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: | CX Basic pKa: 7.03 | CX LogP: -2.72 | CX LogD: -2.88 |
| Aromatic Rings: 1 | Heavy Atoms: 15 | QED Weighted: 0.44 | Np Likeness Score: -0.74 |
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] |
| 3. Cheng B, Yuan WE, Su J, Liu Y, Chen J.. (2018) Recent advances in small molecule based cancer immunotherapy., 157 [PMID:30125720] [10.1016/j.ejmech.2018.08.028] |
Source
Source(1):