| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA322700
Max Phase: Preclinical
Molecular Formula: C13H12NO5P
Molecular Weight: 293.22
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: O=[N+]([O-])c1cccc(C(c2ccccc2)P(=O)(O)O)c1
Standard InChI: InChI=1S/C13H12NO5P/c15-14(16)12-8-4-7-11(9-12)13(20(17,18)19)10-5-2-1-3-6-10/h1-9,13H,(H2,17,18,19)
Standard InChI Key: OCNMILXGRHCIGH-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: 293.22 | Molecular Weight (Monoisotopic): 293.0453 | AlogP: 2.86 | #Rotatable Bonds: 4 |
| Polar Surface Area: 100.67 | Molecular Species: ACID | HBA: 3 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 6 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 1.60 | CX Basic pKa: | CX LogP: 2.31 | CX LogD: -0.07 |
| Aromatic Rings: 2 | Heavy Atoms: 20 | QED Weighted: 0.51 | Np Likeness Score: -0.65 |
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):