| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4534897
Max Phase: Preclinical
Molecular Formula: C10H21O4P
Molecular Weight: 236.25
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: COP(=O)(CCCC/C=C(\C)CO)OC
Standard InChI: InChI=1S/C10H21O4P/c1-10(9-11)7-5-4-6-8-15(12,13-2)14-3/h7,11H,4-6,8-9H2,1-3H3/b10-7+
Standard InChI Key: FHRMLYKLEUJPLI-JXMROGBWSA-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: 236.25 | Molecular Weight (Monoisotopic): 236.1177 | AlogP: 2.58 | #Rotatable Bonds: 8 |
| Polar Surface Area: 55.76 | Molecular Species: NEUTRAL | HBA: 4 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 4 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: | CX LogP: 1.11 | CX LogD: 1.11 |
| Aromatic Rings: 0 | Heavy Atoms: 15 | QED Weighted: 0.40 | Np Likeness Score: 1.67 |
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):