ID: ALA3234430
Chembl Id: CHEMBL3234430
PubChem CID: 15285969
Max Phase: Preclinical
Molecular Formula: C3H9O3PS
Molecular Weight: 156.14
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: O=P(O)(O)CCCS
Standard InChI: InChI=1S/C3H9O3PS/c4-7(5,6)2-1-3-8/h8H,1-3H2,(H2,4,5,6)
Standard InChI Key: UOLMNMNHGFGIDE-UHFFFAOYSA-N
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
| 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 |
| MESH ID | MESH Heading | EFO IDs | EFO Terms | Max Phase for Indication | References |
|---|
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
|---|
| Molecular Weight: 156.14 | Molecular Weight (Monoisotopic): 156.0010 | AlogP: 0.48 | #Rotatable Bonds: 3 |
| Polar Surface Area: 57.53 | Molecular Species: ACID | HBA: 2 | HBD: 3 |
| #RO5 Violations: ┄ | HBA (Lipinski): 3 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: 1.81 | CX Basic pKa: ┄ | CX LogP: -0.64 | CX LogD: -3.00 |
| Aromatic Rings: ┄ | Heavy Atoms: 8 | QED Weighted: 0.41 | Np Likeness Score: 0.53 |
| 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] |
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