| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4521062
Max Phase: Preclinical
Molecular Formula: C8H15Na2O4P
Molecular Weight: 208.19
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: C/C(=C\CCCCP(=O)([O-])[O-])CO.[Na+].[Na+]
Standard InChI: InChI=1S/C8H17O4P.2Na/c1-8(7-9)5-3-2-4-6-13(10,11)12;;/h5,9H,2-4,6-7H2,1H3,(H2,10,11,12);;/q;2*+1/p-2/b8-5+;;
Standard InChI Key: YPQAMEGGXSMQCL-RMZRELHQSA-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: 208.19 | Molecular Weight (Monoisotopic): 208.0864 | AlogP: 1.27 | #Rotatable Bonds: 6 |
| Polar Surface Area: 77.76 | Molecular Species: ACID | HBA: 2 | HBD: 3 |
| #RO5 Violations: 0 | HBA (Lipinski): 4 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 1.81 | CX Basic pKa: | CX LogP: 0.02 | CX LogD: -2.34 |
| Aromatic Rings: 0 | Heavy Atoms: 13 | QED Weighted: 0.35 | Np Likeness Score: 2.12 |
References
| 1. Poe MM, Agabiti SS, Liu C, Li V, Teske KA, Hsiao CC, Wiemer AJ.. (2019) Probing the Ligand-Binding Pocket of BTN3A1., 62 (14): [PMID:31268699] [10.1021/acs.jmedchem.9b00825] |
Source
Source(1):