| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA191340
Max Phase: Preclinical
Molecular Formula: C20H23BrN2O4
Molecular Weight: 435.32
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: O=C(OCC(NC[C@H]1NC[C@H](O)[C@@H]1O)c1ccccc1)c1cccc(Br)c1
Standard InChI: InChI=1S/C20H23BrN2O4/c21-15-8-4-7-14(9-15)20(26)27-12-17(13-5-2-1-3-6-13)22-10-16-19(25)18(24)11-23-16/h1-9,16-19,22-25H,10-12H2/t16-,17?,18+,19-/m1/s1
Standard InChI Key: RDTQNPFZSHBWHD-NPKQBVGDSA-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: 435.32 | Molecular Weight (Monoisotopic): 434.0841 | AlogP: 1.63 | #Rotatable Bonds: 7 |
| Polar Surface Area: 90.82 | Molecular Species: BASE | HBA: 6 | HBD: 4 |
| #RO5 Violations: 0 | HBA (Lipinski): 6 | HBD (Lipinski): 4 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 13.35 | CX Basic pKa: 9.13 | CX LogP: 2.43 | CX LogD: 0.71 |
| Aromatic Rings: 2 | Heavy Atoms: 27 | QED Weighted: 0.49 | Np Likeness Score: 0.23 |
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):