| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA1160307
Max Phase: Preclinical
Molecular Formula: C7H8FO3P
Molecular Weight: 190.11
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: O=P(O)(O)[C@@H](F)c1ccccc1
Standard InChI: InChI=1S/C7H8FO3P/c8-7(12(9,10)11)6-4-2-1-3-5-6/h1-5,7H,(H2,9,10,11)/t7-/m1/s1
Standard InChI Key: PLXHCOZOUVXCTI-SSDOTTSWSA-N
Associated Targets(non-human)
Mandelate racemase 27 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: 190.11 | Molecular Weight (Monoisotopic): 190.0195 | AlogP: 1.83 | #Rotatable Bonds: 2 |
| Polar Surface Area: 57.53 | Molecular Species: ACID | HBA: 1 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 3 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 1.12 | CX Basic pKa: | CX LogP: 1.05 | CX LogD: -1.42 |
| Aromatic Rings: 1 | Heavy Atoms: 12 | QED Weighted: 0.70 | Np Likeness Score: -0.17 |
References
| 1. St Maurice M, Bearne SL, Lu W, Taylor SD.. (2003) Inhibition of mandelate racemase by alpha-fluorobenzylphosphonates., 13 (12): [PMID:12781191] [10.1016/s0960-894x(03)00311-1] |
Source
Source(1):