| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4780556
Max Phase: Preclinical
Molecular Formula: C17H24NO5P
Molecular Weight: 353.36
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: C/C(C=O)=C\CCP(=O)(NCC(=O)OC(C)C)Oc1ccccc1
Standard InChI: InChI=1S/C17H24NO5P/c1-14(2)22-17(20)12-18-24(21,11-7-8-15(3)13-19)23-16-9-5-4-6-10-16/h4-6,8-10,13-14H,7,11-12H2,1-3H3,(H,18,21)/b15-8+
Standard InChI Key: HCXOUDROHZKOSX-OVCLIPMQSA-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: 353.36 | Molecular Weight (Monoisotopic): 353.1392 | AlogP: 3.34 | #Rotatable Bonds: 10 |
| Polar Surface Area: 81.70 | Molecular Species: NEUTRAL | HBA: 5 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 6 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 11.72 | CX Basic pKa: | CX LogP: 1.83 | CX LogD: 1.83 |
| Aromatic Rings: 1 | Heavy Atoms: 24 | QED Weighted: 0.30 | Np Likeness Score: 0.52 |
References
| 1. Lentini NA,Schroeder CM,Harmon NM,Huang X,Schladetsch MA,Foust BJ,Poe MM,Hsiao CC,Wiemer AJ,Wiemer DF. (2021) Synthesis and Metabolism of BTN3A1 Ligands: Studies on Modifications of the Allylic Alcohol., 12 (1): [PMID:33488975] [10.1021/acsmedchemlett.0c00586] |
Source
Source(1):