| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4746944
Max Phase: Preclinical
Molecular Formula: C6H11Na2O3P
Molecular Weight: 164.14
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: CC(C)=CCCP(=O)([O-])[O-].[Na+].[Na+]
Standard InChI: InChI=1S/C6H13O3P.2Na/c1-6(2)4-3-5-10(7,8)9;;/h4H,3,5H2,1-2H3,(H2,7,8,9);;/q;2*+1/p-2
Standard InChI Key: HLCBBCNYTKWPEL-UHFFFAOYSA-L
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: 164.14 | Molecular Weight (Monoisotopic): 164.0602 | AlogP: 1.52 | #Rotatable Bonds: 3 |
| Polar Surface Area: 57.53 | Molecular Species: ACID | HBA: 1 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 3 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 1.81 | CX Basic pKa: | CX LogP: 0.44 | CX LogD: -1.92 |
| Aromatic Rings: 0 | Heavy Atoms: 10 | QED Weighted: 0.49 | Np Likeness Score: 1.54 |
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):