| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4763163
Max Phase: Preclinical
Molecular Formula: C7H14INO
Molecular Weight: 128.19
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: C[N+]1(C)CC=CC(O)C1.[I-]
Standard InChI: InChI=1S/C7H14NO.HI/c1-8(2)5-3-4-7(9)6-8;/h3-4,7,9H,5-6H2,1-2H3;1H/q+1;/p-1
Standard InChI Key: RPYPTCYBUQCKHZ-UHFFFAOYSA-M
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: 128.19 | Molecular Weight (Monoisotopic): 128.1070 | AlogP: -0.01 | #Rotatable Bonds: 0 |
| Polar Surface Area: 20.23 | Molecular Species: NEUTRAL | HBA: 1 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 2 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 13.11 | CX Basic pKa: | CX LogP: -4.25 | CX LogD: -4.25 |
| Aromatic Rings: 0 | Heavy Atoms: 9 | QED Weighted: 0.36 | Np Likeness Score: 1.84 |
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):