| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA190418
Max Phase: Preclinical
Molecular Formula: C20H25FN2O3
Molecular Weight: 360.43
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: O[C@H]1[C@@H](O)CN[C@@H]1CNC(COCc1cccc(F)c1)c1ccccc1
Standard InChI: InChI=1S/C20H25FN2O3/c21-16-8-4-5-14(9-16)12-26-13-18(15-6-2-1-3-7-15)22-10-17-20(25)19(24)11-23-17/h1-9,17-20,22-25H,10-13H2/t17-,18?,19+,20-/m1/s1
Standard InChI Key: DJYLNBQRSVBZCR-ZZQCPNMFSA-N
Associated Targets(non-human)
Alpha-mannosidase 188 Activities
Molecule Features
| Natural Product: No | Oral: No | Chemical Probe: No | Parenteral: No |
| Molecule Type: Small molecule | 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: 360.43 | Molecular Weight (Monoisotopic): 360.1849 | AlogP: 1.37 | #Rotatable Bonds: 8 |
| Polar Surface Area: 73.75 | Molecular Species: BASE | HBA: 5 | HBD: 4 |
| #RO5 Violations: 0 | HBA (Lipinski): 5 | HBD (Lipinski): 4 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 13.35 | CX Basic pKa: 9.13 | CX LogP: 1.67 | CX LogD: -0.06 |
| Aromatic Rings: 2 | Heavy Atoms: 26 | QED Weighted: 0.57 | Np Likeness Score: -0.07 |
References
| 1. Fiaux H, Popowycz F, Favre S, Schütz C, Vogel P, Gerber-Lemaire S, Juillerat-Jeanneret L.. (2005) Functionalized pyrrolidines inhibit alpha-mannosidase activity and growth of human glioblastoma and melanoma cells., 48 (13): [PMID:15974577] [10.1021/jm0409019] |
Source
Source(1):