| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4788989
Max Phase: Preclinical
Molecular Formula: C18H26F2NO5P
Molecular Weight: 405.38
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: C/C(=C\CC(F)(F)P(=O)(N[C@@H](C)C(=O)OC(C)C)Oc1ccccc1)CO
Standard InChI: InChI=1S/C18H26F2NO5P/c1-13(2)25-17(23)15(4)21-27(24,26-16-8-6-5-7-9-16)18(19,20)11-10-14(3)12-22/h5-10,13,15,22H,11-12H2,1-4H3,(H,21,24)/b14-10+/t15-,27?/m0/s1
Standard InChI Key: NDHMXHOVRSTXRZ-ZLBPOZNISA-N
Associated Targets(Human)
Butyrophilin subfamily 3 member A1 291 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: 405.38 | Molecular Weight (Monoisotopic): 405.1517 | AlogP: 4.11 | #Rotatable Bonds: 10 |
| Polar Surface Area: 84.86 | Molecular Species: NEUTRAL | HBA: 5 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 6 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 10.89 | CX Basic pKa: | CX LogP: 2.80 | CX LogD: 2.80 |
| Aromatic Rings: 1 | Heavy Atoms: 27 | QED Weighted: 0.35 | Np Likeness Score: 0.28 |
References
| 1. Kadri H,Taher TE,Xu Q,Sharif M,Ashby E,Bryan RT,Willcox BE,Mehellou Y. (2020) Aryloxy Diester Phosphonamidate Prodrugs of Phosphoantigens (ProPAgens) as Potent Activators of Vγ9/Vδ2 T-Cell Immune Responses., 63 (19.0): [PMID:32930595] [10.1021/acs.jmedchem.0c01232] |
Source
Source(1):