| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA190634
Max Phase: Preclinical
Molecular Formula: C14H20N2O2
Molecular Weight: 248.33
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: O[C@H]1[C@@H](O)CN[C@@H]1CNC1CCc2ccccc21
Standard InChI: InChI=1S/C14H20N2O2/c17-13-8-16-12(14(13)18)7-15-11-6-5-9-3-1-2-4-10(9)11/h1-4,11-18H,5-8H2/t11?,12-,13+,14-/m1/s1
Standard InChI Key: WHMUBFWFVIHUPX-WTUNAVPPSA-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: 248.33 | Molecular Weight (Monoisotopic): 248.1525 | AlogP: -0.04 | #Rotatable Bonds: 3 |
| Polar Surface Area: 64.52 | Molecular Species: BASE | HBA: 4 | HBD: 4 |
| #RO5 Violations: 0 | HBA (Lipinski): 4 | HBD (Lipinski): 4 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 13.35 | CX Basic pKa: 9.17 | CX LogP: 0.34 | CX LogD: -1.44 |
| Aromatic Rings: 1 | Heavy Atoms: 18 | QED Weighted: 0.61 | Np Likeness Score: 0.83 |
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):