| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4462405
Max Phase: Preclinical
Molecular Formula: C29H47O4P
Molecular Weight: 490.67
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: CCCCCCCCCCCCCCCCCCOC(c1cccc2ccccc12)P(=O)(O)O
Standard InChI: InChI=1S/C29H47O4P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-19-25-33-29(34(30,31)32)28-24-20-22-26-21-17-18-23-27(26)28/h17-18,20-24,29H,2-16,19,25H2,1H3,(H2,30,31,32)
Standard InChI Key: IIAOXWLLPSQBBO-UHFFFAOYSA-N
Associated Targets(non-human)
Fe(3+)-Zn(2+) purple acid phosphatase 65 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: 490.67 | Molecular Weight (Monoisotopic): 490.3212 | AlogP: 9.29 | #Rotatable Bonds: 20 |
| Polar Surface Area: 66.76 | Molecular Species: ACID | HBA: 2 | HBD: 2 |
| #RO5 Violations: 1 | HBA (Lipinski): 4 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: 1.21 | CX Basic pKa: | CX LogP: 8.90 | CX LogD: 6.45 |
| Aromatic Rings: 2 | Heavy Atoms: 34 | QED Weighted: 0.14 | Np Likeness Score: -0.05 |
References
| 1. Feder D, Kan MW, Hussein WM, Guddat LW, Schenk G, McGeary RP.. (2019) Synthesis, evaluation and structural investigations of potent purple acid phosphatase inhibitors as drug leads for osteoporosis., 182 [PMID:31445230] [10.1016/j.ejmech.2019.111611] |
Source
Source(1):