| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA446873
Max Phase: Preclinical
Molecular Formula: C8H13NO4
Molecular Weight: 187.19
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CC(O)CC(=O)N[C@H]1CCOC1=O
Standard InChI: InChI=1S/C8H13NO4/c1-5(10)4-7(11)9-6-2-3-13-8(6)12/h5-6,10H,2-4H2,1H3,(H,9,11)/t5?,6-/m0/s1
Standard InChI Key: FIXDIFPJOFIIEC-GDVGLLTNSA-N
Associated Targets(non-human)
Vibrio harveyi 399 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: 187.19 | Molecular Weight (Monoisotopic): 187.0845 | AlogP: -0.81 | #Rotatable Bonds: 3 |
| Polar Surface Area: 75.63 | Molecular Species: NEUTRAL | HBA: 4 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 5 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 12.18 | CX Basic pKa: | CX LogP: -1.25 | CX LogD: -1.25 |
| Aromatic Rings: 0 | Heavy Atoms: 13 | QED Weighted: 0.57 | Np Likeness Score: 0.42 |
References
| 1. de Nys R, Kumar N, Sharara KA, Srinivasan S, Ball G, Kjelleberg S.. (2001) A new metabolite from the marine bacterium Vibrio angustum S14., 64 (4): [PMID:11325243] [10.1021/np000512r] |
Source
Source(1):