| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4592130
Max Phase: Preclinical
Molecular Formula: C20H37O7P
Molecular Weight: 420.48
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: CC(C)=CCCCCP(=O)(OCOC(=O)C(C)(C)C)OCOC(=O)C(C)(C)C
Standard InChI: InChI=1S/C20H37O7P/c1-16(2)12-10-9-11-13-28(23,26-14-24-17(21)19(3,4)5)27-15-25-18(22)20(6,7)8/h12H,9-11,13-15H2,1-8H3
Standard InChI Key: VQITZHFLYXLUAS-UHFFFAOYSA-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: 420.48 | Molecular Weight (Monoisotopic): 420.2277 | AlogP: 5.44 | #Rotatable Bonds: 11 |
| Polar Surface Area: 88.13 | Molecular Species: | HBA: 7 | HBD: 0 |
| #RO5 Violations: 1 | HBA (Lipinski): 7 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: | CX Basic pKa: | CX LogP: 5.87 | CX LogD: 5.87 |
| Aromatic Rings: 0 | Heavy Atoms: 28 | QED Weighted: 0.14 | Np Likeness Score: 0.71 |
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):