| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4743456
Max Phase: Preclinical
Molecular Formula: C6H11NO
Molecular Weight: 113.16
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: CN1CC=C[C@H](O)C1
Standard InChI: InChI=1S/C6H11NO/c1-7-4-2-3-6(8)5-7/h2-3,6,8H,4-5H2,1H3/t6-/m0/s1
Standard InChI Key: GLDHZKQYHDFALD-LURJTMIESA-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: 113.16 | Molecular Weight (Monoisotopic): 113.0841 | AlogP: -0.15 | #Rotatable Bonds: 0 |
| Polar Surface Area: 23.47 | Molecular Species: BASE | HBA: 2 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 2 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 8.66 | CX LogP: -0.08 | CX LogD: -1.36 |
| Aromatic Rings: 0 | Heavy Atoms: 8 | QED Weighted: 0.44 | Np Likeness Score: 1.62 |
References
| 1. Gabr, Moustafa T., Machalz, David, Pach, Szymon, Wolber, Gerhard. (2020) A benzoxazole derivative as an inhibitor of anaerobic choline metabolism by human gut microbiota, 11 (12.0): [PMID:34095847] [10.1039/d0md00218f] |
| 2. 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):