| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA465103
Max Phase: Preclinical
Molecular Formula: C21H31O4P
Molecular Weight: 378.45
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CCCCCCCCCCOC(c1cccc2ccccc12)P(=O)(O)O
Standard InChI: InChI=1S/C21H31O4P/c1-2-3-4-5-6-7-8-11-17-25-21(26(22,23)24)20-16-12-14-18-13-9-10-15-19(18)20/h9-10,12-16,21H,2-8,11,17H2,1H3,(H2,22,23,24)
Standard InChI Key: UYVBTXDBWASNCD-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: Small molecule | 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: 378.45 | Molecular Weight (Monoisotopic): 378.1960 | AlogP: 6.17 | #Rotatable Bonds: 12 |
| 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: 5.54 | CX LogD: 3.08 |
| Aromatic Rings: 2 | Heavy Atoms: 26 | QED Weighted: 0.34 | Np Likeness Score: -0.06 |
References
| 1. McGeary RP, Vella P, Mak JY, Guddat LW, Schenk G.. (2009) Inhibition of purple acid phosphatase with alpha-alkoxynaphthylmethylphosphonic acids., 19 (1): [PMID:19010677] [10.1016/j.bmcl.2008.10.125] |
Source
Source(1):