| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4782342
Max Phase: Preclinical
Molecular Formula: C5H8O2
Molecular Weight: 100.12
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: OC1C=CCOC1
Standard InChI: InChI=1S/C5H8O2/c6-5-2-1-3-7-4-5/h1-2,5-6H,3-4H2
Standard InChI Key: IHVWAXHWELFEAT-UHFFFAOYSA-N
Associated Targets(non-human)
Choline trimethylamine-lyase 35 Activities
Molecule Features
| Natural Product: No | Oral: No | Chemical Probe: No | Parenteral: No |
| Molecule Type: Unknown | 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: 100.12 | Molecular Weight (Monoisotopic): 100.0524 | AlogP: -0.07 | #Rotatable Bonds: 0 |
| Polar Surface Area: 29.46 | Molecular Species: NEUTRAL | HBA: 2 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 2 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: | CX LogP: -0.15 | CX LogD: -0.15 |
| Aromatic Rings: 0 | Heavy Atoms: 7 | QED Weighted: 0.43 | Np Likeness Score: 2.29 |
References
| 1. Bollenbach M,Ortega M,Orman M,Drennan CL,Balskus EP. (2020) Discovery of a Cyclic Choline Analog That Inhibits Anaerobic Choline Metabolism by Human Gut Bacteria., 11 (10): [PMID:33062182] [10.1021/acsmedchemlett.0c00005] |
Source
Source(1):