| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA104341
Max Phase: Preclinical
Molecular Formula: C13H11O3PS
Molecular Weight: 278.27
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: O=P(O)(O)C1c2ccccc2Sc2ccccc21
Standard InChI: InChI=1S/C13H11O3PS/c14-17(15,16)13-9-5-1-3-7-11(9)18-12-8-4-2-6-10(12)13/h1-8,13H,(H2,14,15,16)
Standard InChI Key: CRGFIMHLZVALGU-UHFFFAOYSA-N
Associated Targets(Human)
Prostatic acid phosphatase 71 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: 278.27 | Molecular Weight (Monoisotopic): 278.0167 | AlogP: 3.42 | #Rotatable Bonds: 1 |
| Polar Surface Area: 57.53 | Molecular Species: ACID | HBA: 2 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 3 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 1.60 | CX Basic pKa: | CX LogP: 2.71 | CX LogD: 0.32 |
| Aromatic Rings: 2 | Heavy Atoms: 18 | QED Weighted: 0.78 | Np Likeness Score: -0.18 |
References
| 1. Schwender CF, Beers SA, Malloy EA, Cinicola JJ, Wustrow DJ, Demarest KD, Jordan J. (1996) Benzylphosphonic acid inhibitors of human prostatic acid phosphatase, 6 (3): [10.1016/0960-894X(96)00018-2] |
Source
Source(1):