ID: ALA1160011
Chembl Id: CHEMBL1160011
Cas Number: 4374-62-3
PubChem CID: 188979
Max Phase: Preclinical
Molecular Formula: C5H10O3
Molecular Weight: 118.13
Molecule Type: Small molecule
Associated Items:
Synonyms: Show More⌵
Canonical SMILES: CCC(CO)C(=O)O
Standard InChI: InChI=1S/C5H10O3/c1-2-4(3-6)5(7)8/h4,6H,2-3H2,1H3,(H,7,8)
Standard InChI Key: ZMZQVAUJTDKQGE-UHFFFAOYSA-N
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
| Natural Product: Yes | 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: 118.13 | Molecular Weight (Monoisotopic): 118.0630 | AlogP: 0.09 | #Rotatable Bonds: 3 |
| Polar Surface Area: 57.53 | Molecular Species: ACID | HBA: 2 | HBD: 2 |
| #RO5 Violations: ┄ | HBA (Lipinski): 3 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: 4.51 | CX Basic pKa: ┄ | CX LogP: 0.18 | CX LogD: -2.61 |
| Aromatic Rings: ┄ | Heavy Atoms: 8 | QED Weighted: 0.55 | Np Likeness Score: 1.05 |
| 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):
