| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4781605
Max Phase: Preclinical
Molecular Formula: C17H20FN3O2
Molecular Weight: 317.36
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: O=C(NC1CC1)C1CCN(Cc2nc3cc(F)ccc3o2)CC1
Standard InChI: InChI=1S/C17H20FN3O2/c18-12-1-4-15-14(9-12)20-16(23-15)10-21-7-5-11(6-8-21)17(22)19-13-2-3-13/h1,4,9,11,13H,2-3,5-8,10H2,(H,19,22)
Standard InChI Key: IDSSVPRZTGDOSX-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: 317.36 | Molecular Weight (Monoisotopic): 317.1540 | AlogP: 2.46 | #Rotatable Bonds: 4 |
| Polar Surface Area: 58.37 | Molecular Species: NEUTRAL | HBA: 4 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 5 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 7.19 | CX LogP: 1.43 | CX LogD: 1.22 |
| Aromatic Rings: 2 | Heavy Atoms: 23 | QED Weighted: 0.94 | Np Likeness Score: -2.24 |
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] |
Source
Source(1):