| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA5287411
Max Phase: Preclinical
Molecular Formula: C16H28N6O7
Molecular Weight: 416.44
Associated Items:
Representations
Canonical SMILES: CCCNC(=O)CC[C@H](NC(=O)N[C@H](C(=O)O)[C@H](C)O)c1nc([C@@H](N)CO)no1
Standard InChI: InChI=1S/C16H28N6O7/c1-3-6-18-11(25)5-4-10(14-21-13(22-29-14)9(17)7-23)19-16(28)20-12(8(2)24)15(26)27/h8-10,12,23-24H,3-7,17H2,1-2H3,(H,18,25)(H,26,27)(H2,19,20,28)/t8-,9-,10-,12-/m0/s1
Standard InChI Key: YZLYUYDWVJSYRO-GMOBBJLQSA-N
Associated Targets(non-human)
Splenocyte 1641 Activities
Molecule Features
| Natural Product: No | Oral: No | Chemical Probe: No | Parenteral: No |
| Molecule Type: | 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: 416.44 | Molecular Weight (Monoisotopic): 416.2019 | AlogP: -1.46 | #Rotatable Bonds: 12 |
| Polar Surface Area: 212.93 | Molecular Species: ACID | HBA: 9 | HBD: 7 |
| #RO5 Violations: 1 | HBA (Lipinski): 13 | HBD (Lipinski): 8 | #RO5 Violations (Lipinski): 2 |
| CX Acidic pKa: 3.50 | CX Basic pKa: 6.97 | CX LogP: -4.60 | CX LogD: -5.07 |
| Aromatic Rings: 1 | Heavy Atoms: 29 | QED Weighted: 0.21 | Np Likeness Score: -0.79 |
References
| 1. 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):