| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4744593
Max Phase: Preclinical
Molecular Formula: C21H27O8P
Molecular Weight: 438.41
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: C/C(=C\CCP(=O)(OCOC(=O)C(C)(C)C)Oc1ccc2ccc(=O)oc2c1)CO
Standard InChI: InChI=1S/C21H27O8P/c1-15(13-22)6-5-11-30(25,27-14-26-20(24)21(2,3)4)29-17-9-7-16-8-10-19(23)28-18(16)12-17/h6-10,12,22H,5,11,13-14H2,1-4H3/b15-6+
Standard InChI Key: ZOQVDZUQSCQTBB-GIDUJCDVSA-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: 438.41 | Molecular Weight (Monoisotopic): 438.1444 | AlogP: 4.26 | #Rotatable Bonds: 9 |
| Polar Surface Area: 112.27 | 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: 3.35 | CX LogD: 3.35 |
| Aromatic Rings: 2 | Heavy Atoms: 30 | QED Weighted: 0.20 | Np Likeness Score: 1.03 |
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):