| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA1161801
Max Phase: Preclinical
Molecular Formula: C13H13O4P
Molecular Weight: 264.22
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: O=P(O)(O)C(O)(c1ccccc1)c1ccccc1
Standard InChI: InChI=1S/C13H13O4P/c14-13(18(15,16)17,11-7-3-1-4-8-11)12-9-5-2-6-10-12/h1-10,14H,(H2,15,16,17)
Standard InChI Key: LWFBFIRSIKNULR-UHFFFAOYSA-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: 264.22 | Molecular Weight (Monoisotopic): 264.0551 | AlogP: 2.06 | #Rotatable Bonds: 3 |
| Polar Surface Area: 77.76 | Molecular Species: ACID | HBA: 2 | HBD: 3 |
| #RO5 Violations: 0 | HBA (Lipinski): 4 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 1.08 | CX Basic pKa: | CX LogP: 2.39 | CX LogD: -0.10 |
| Aromatic Rings: 2 | Heavy Atoms: 18 | QED Weighted: 0.74 | Np Likeness Score: 0.09 |
References
| 1. Burley RK, Bearne SL.. (2005) Inhibition of mandelate racemase by the substrate-intermediate-product analogue 1,1-diphenyl-1-hydroxymethylphosphonate., 15 (19): [PMID:16039120] [10.1016/j.bmcl.2005.06.060] |
Source
Source(1):