| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA173813
Max Phase: Preclinical
Molecular Formula: C3H6O3
Molecular Weight: 90.08
Molecule Type: Small molecule
Associated Items:
Representations
Synonyms (2): 2,3-Dihydroxy-Propionaldehyde | 2,3-Dihydroxypropanal
Synonyms from Alternative Forms(2):
Canonical SMILES: O=CC(O)CO
Standard InChI: InChI=1S/C3H6O3/c4-1-3(6)2-5/h1,3,5-6H,2H2
Standard InChI Key: MNQZXJOMYWMBOU-UHFFFAOYSA-N
Associated Targets(Human)
Aldose reductase 1404 Activities
Aldo-keto reductase family 1 member B10 300 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
Associated Targets(non-human)
Catharanthus roseus 29 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
Molecule Features
| 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 |
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: 90.08 | Molecular Weight (Monoisotopic): 90.0317 | AlogP: -1.46 | #Rotatable Bonds: 2 |
| Polar Surface Area: 57.53 | Molecular Species: NEUTRAL | HBA: 3 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 3 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 12.84 | CX Basic pKa: | CX LogP: -1.68 | CX LogD: -1.68 |
| Aromatic Rings: 0 | Heavy Atoms: 6 | QED Weighted: 0.41 | Np Likeness Score: 2.23 |
References
| 1. Hamada H, Nakajima N, Shisa Y, Funahashi M, Nakamura K. (1994) Enantioselective reduction of ethyl 3-methyl-2-oxobutanoate by an enzymatic system from callus of catharanthus roseus, 4 (7): [10.1016/S0960-894X(01)80261-4] |
| 2. Gallego O, Ruiz FX, Ardèvol A, Domínguez M, Alvarez R, de Lera AR, Rovira C, Farrés J, Fita I, Parés X.. (2007) Structural basis for the high all-trans-retinaldehyde reductase activity of the tumor marker AKR1B10., 104 (52): [PMID:18087047] [10.1073/pnas.0705659105] |
Source
Source(1):