ID: ALA1162551
Chembl Id: CHEMBL1162551
PubChem CID: 46905067
Max Phase: Preclinical
Molecular Formula: C3H9O6P
Molecular Weight: 172.07
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: CO[PH](O)(O)OCC(=O)O
Standard InChI: InChI=1S/C3H9O6P/c1-8-10(6,7)9-2-3(4)5/h6-7,10H,2H2,1H3,(H,4,5)
Standard InChI Key: PTQJHSSUXHVCKD-UHFFFAOYSA-N
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
| 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 |
| MESH ID | MESH Heading | EFO IDs | EFO Terms | Max Phase for Indication | References |
|---|
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
|---|
| Molecular Weight: 172.07 | Molecular Weight (Monoisotopic): 172.0137 | AlogP: -0.87 | #Rotatable Bonds: 4 |
| Polar Surface Area: 96.22 | Molecular Species: ACID | HBA: 5 | HBD: 3 |
| #RO5 Violations: ┄ | HBA (Lipinski): 6 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: 3.85 | CX Basic pKa: ┄ | CX LogP: -1.17 | CX LogD: -4.49 |
| Aromatic Rings: ┄ | Heavy Atoms: 10 | QED Weighted: 0.48 | Np Likeness Score: 0.05 |
| 1. Carbone V, Darmanin C, Ishikura S, Hara A, El-Kabbani O.. (2003) Structure-based design of inhibitors of human L-xylulose reductase modelled into the active site of the enzyme., 13 (8): [PMID:12668014] [10.1016/s0960-894x(03)00166-5] |
Source(1):
