| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4206982
Max Phase: Preclinical
Molecular Formula: C5H9NO4
Molecular Weight: 147.13
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: N[C@@H](CC(=O)CO)C(=O)O
Standard InChI: InChI=1S/C5H9NO4/c6-4(5(9)10)1-3(8)2-7/h4,7H,1-2,6H2,(H,9,10)/t4-/m0/s1
Standard InChI Key: FRTKOPTWTJLHNO-BYPYZUCNSA-N
Associated Targets(non-human)
Kluyveromyces marxianus 909 Activities
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: 147.13 | Molecular Weight (Monoisotopic): 147.0532 | AlogP: -1.65 | #Rotatable Bonds: 4 |
| Polar Surface Area: 100.62 | Molecular Species: ZWITTERION | HBA: 4 | HBD: 3 |
| #RO5 Violations: 0 | HBA (Lipinski): 5 | HBD (Lipinski): 4 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 1.87 | CX Basic pKa: 8.67 | CX LogP: -3.97 | CX LogD: -3.99 |
| Aromatic Rings: 0 | Heavy Atoms: 10 | QED Weighted: 0.44 | Np Likeness Score: 1.55 |
References
| 1. Liu N, Tu J, Dong G, Wang Y, Sheng C.. (2018) Emerging New Targets for the Treatment of Resistant Fungal Infections., 61 (13): [PMID:29294275] [10.1021/acs.jmedchem.7b01413] |
Source
Source(1):