| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA1794623
Max Phase: Preclinical
Molecular Formula: CH5O3PS
Molecular Weight: 128.09
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: O=P(O)(O)CS
Standard InChI: InChI=1S/CH5O3PS/c2-5(3,4)1-6/h6H,1H2,(H2,2,3,4)
Standard InChI Key: MJZCELCYTRONIX-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: 128.09 | Molecular Weight (Monoisotopic): 127.9697 | AlogP: 0.05 | #Rotatable Bonds: 1 |
| Polar Surface Area: 57.53 | Molecular Species: ACID | HBA: 2 | HBD: 3 |
| #RO5 Violations: 0 | HBA (Lipinski): 3 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 1.64 | CX Basic pKa: | CX LogP: -0.74 | CX LogD: -3.12 |
| Aromatic Rings: 0 | Heavy Atoms: 6 | QED Weighted: 0.35 | Np Likeness Score: 0.33 |
References
| 1. McGeary RP, Schenk G, Guddat LW.. (2014) The applications of binuclear metallohydrolases in medicine: recent advances in the design and development of novel drug leads for purple acid phosphatases, metallo-β-lactamases and arginases., 76 [PMID:24583353] [10.1016/j.ejmech.2014.02.008] |
Source
Source(1):