| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA193028
Max Phase: Preclinical
Molecular Formula: C20H24BrN3O3
Molecular Weight: 434.33
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: O=C(NCC(NC[C@H]1NC[C@H](O)[C@@H]1O)c1ccccc1)c1cccc(Br)c1
Standard InChI: InChI=1S/C20H24BrN3O3/c21-15-8-4-7-14(9-15)20(27)24-10-16(13-5-2-1-3-6-13)22-11-17-19(26)18(25)12-23-17/h1-9,16-19,22-23,25-26H,10-12H2,(H,24,27)/t16?,17-,18+,19-/m1/s1
Standard InChI Key: SKFWLOWKPLIHHW-XVLXNVKGSA-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: 434.33 | Molecular Weight (Monoisotopic): 433.1001 | AlogP: 1.20 | #Rotatable Bonds: 7 |
| Polar Surface Area: 93.62 | Molecular Species: BASE | HBA: 5 | HBD: 5 |
| #RO5 Violations: 0 | HBA (Lipinski): 6 | HBD (Lipinski): 5 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 13.33 | CX Basic pKa: 9.13 | CX LogP: 1.50 | CX LogD: -0.23 |
| Aromatic Rings: 2 | Heavy Atoms: 27 | QED Weighted: 0.45 | Np Likeness Score: 0.00 |
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):