| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4780307
Max Phase: Preclinical
Molecular Formula: C20H26NO4P
Molecular Weight: 375.41
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: CCOC(=O)CNP(=O)(CCC=C(C)C)Oc1cccc2ccccc12
Standard InChI: InChI=1S/C20H26NO4P/c1-4-24-20(22)15-21-26(23,14-8-9-16(2)3)25-19-13-7-11-17-10-5-6-12-18(17)19/h5-7,9-13H,4,8,14-15H2,1-3H3,(H,21,23)
Standard InChI Key: BBXRNDBOBQPOMY-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: 375.41 | Molecular Weight (Monoisotopic): 375.1599 | AlogP: 4.92 | #Rotatable Bonds: 9 |
| Polar Surface Area: 64.63 | Molecular Species: NEUTRAL | HBA: 4 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 5 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 11.72 | CX Basic pKa: | CX LogP: 3.50 | CX LogD: 3.50 |
| Aromatic Rings: 2 | Heavy Atoms: 26 | QED Weighted: 0.38 | Np Likeness Score: 0.16 |
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):