| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4792121
Max Phase: Preclinical
Molecular Formula: C22H28NO5P
Molecular Weight: 417.44
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: C/C(=C\CCP(=O)(N[C@@H](C)C(=O)OCc1ccccc1)Oc1ccccc1)CO
Standard InChI: InChI=1S/C22H28NO5P/c1-18(16-24)10-9-15-29(26,28-21-13-7-4-8-14-21)23-19(2)22(25)27-17-20-11-5-3-6-12-20/h3-8,10-14,19,24H,9,15-17H2,1-2H3,(H,23,26)/b18-10+/t19-,29?/m0/s1
Standard InChI Key: ZSPCSEYMHKSWNW-OZRVKTBRSA-N
Associated Targets(Human)
Butyrophilin subfamily 3 member A1 291 Activities
T-24 2342 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 |
|---|
Properties
| Molecular Weight: 417.44 | Molecular Weight (Monoisotopic): 417.1705 | AlogP: 4.31 | #Rotatable Bonds: 11 |
| 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: 11.64 | CX Basic pKa: | CX LogP: 3.14 | CX LogD: 3.14 |
| Aromatic Rings: 2 | Heavy Atoms: 29 | QED Weighted: 0.32 | Np Likeness Score: 0.50 |
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):