| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA107858
Max Phase: Preclinical
Molecular Formula: C21H18F3O3P
Molecular Weight: 406.34
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: O=P(O)(O)C(Cc1ccc(-c2ccccc2)cc1)c1cccc(C(F)(F)F)c1
Standard InChI: InChI=1S/C21H18F3O3P/c22-21(23,24)19-8-4-7-18(14-19)20(28(25,26)27)13-15-9-11-17(12-10-15)16-5-2-1-3-6-16/h1-12,14,20H,13H2,(H2,25,26,27)
Standard InChI Key: NRZNRERLJUJPDI-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: 406.34 | Molecular Weight (Monoisotopic): 406.0946 | AlogP: 5.83 | #Rotatable Bonds: 5 |
| Polar Surface Area: 57.53 | Molecular Species: ACID | HBA: 1 | HBD: 2 |
| #RO5 Violations: 1 | HBA (Lipinski): 3 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: 1.67 | CX Basic pKa: | CX LogP: 5.17 | CX LogD: 2.80 |
| Aromatic Rings: 3 | Heavy Atoms: 28 | QED Weighted: 0.52 | Np Likeness Score: -0.50 |
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):