| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA468705
Max Phase: Preclinical
Molecular Formula: C17H23O4P
Molecular Weight: 322.34
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CCCCCCOC(c1cccc2ccccc12)P(=O)(O)O
Standard InChI: InChI=1S/C17H23O4P/c1-2-3-4-7-13-21-17(22(18,19)20)16-12-8-10-14-9-5-6-11-15(14)16/h5-6,8-12,17H,2-4,7,13H2,1H3,(H2,18,19,20)
Standard InChI Key: XWPYKDFTZZTIGJ-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: 322.34 | Molecular Weight (Monoisotopic): 322.1334 | AlogP: 4.61 | #Rotatable Bonds: 8 |
| Polar Surface Area: 66.76 | Molecular Species: ACID | HBA: 2 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 4 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 1.21 | CX Basic pKa: | CX LogP: 3.86 | CX LogD: 1.40 |
| Aromatic Rings: 2 | Heavy Atoms: 22 | QED Weighted: 0.55 | Np Likeness Score: -0.07 |
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):