| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4763184
Max Phase: Preclinical
Molecular Formula: C8H15NO
Molecular Weight: 141.21
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: CCCN1CC=CC(O)C1
Standard InChI: InChI=1S/C8H15NO/c1-2-5-9-6-3-4-8(10)7-9/h3-4,8,10H,2,5-7H2,1H3
Standard InChI Key: SCQGIHOWTNYUJH-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: 141.21 | Molecular Weight (Monoisotopic): 141.1154 | AlogP: 0.63 | #Rotatable Bonds: 2 |
| 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: 9.16 | CX LogP: 0.79 | CX LogD: -0.96 |
| Aromatic Rings: 0 | Heavy Atoms: 10 | QED Weighted: 0.57 | Np Likeness Score: 0.54 |
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):