| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4531623
Max Phase: Preclinical
Molecular Formula: C20H37O8P
Molecular Weight: 436.48
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: C/C(=C\CCCCP(=O)(OCOC(=O)C(C)(C)C)OCOC(=O)C(C)(C)C)CO
Standard InChI: InChI=1S/C20H37O8P/c1-16(13-21)11-9-8-10-12-29(24,27-14-25-17(22)19(2,3)4)28-15-26-18(23)20(5,6)7/h11,21H,8-10,12-15H2,1-7H3/b16-11+
Standard InChI Key: YKOFLJHBCQQVQI-LFIBNONCSA-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: 436.48 | Molecular Weight (Monoisotopic): 436.2226 | AlogP: 4.42 | #Rotatable Bonds: 12 |
| Polar Surface Area: 108.36 | Molecular Species: NEUTRAL | HBA: 8 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 8 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: | CX LogP: 4.61 | CX LogD: 4.61 |
| Aromatic Rings: 0 | Heavy Atoms: 29 | QED Weighted: 0.16 | Np Likeness Score: 0.96 |
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):