| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA190736
Max Phase: Preclinical
Molecular Formula: C12H18N2O3
Molecular Weight: 238.29
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: O[C@@H]1[C@H](O)[C@@H](CNCc2ccccc2)N[C@@H]1O
Standard InChI: InChI=1S/C12H18N2O3/c15-10-9(14-12(17)11(10)16)7-13-6-8-4-2-1-3-5-8/h1-5,9-17H,6-7H2/t9-,10-,11-,12-/m1/s1
Standard InChI Key: GTWDNIHZCBBNKH-DDHJBXDOSA-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: 238.29 | Molecular Weight (Monoisotopic): 238.1317 | AlogP: -1.21 | #Rotatable Bonds: 4 |
| Polar Surface Area: 84.75 | Molecular Species: NEUTRAL | HBA: 5 | HBD: 5 |
| #RO5 Violations: 0 | HBA (Lipinski): 5 | HBD (Lipinski): 5 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 12.45 | CX Basic pKa: 8.29 | CX LogP: -0.57 | CX LogD: -1.52 |
| Aromatic Rings: 1 | Heavy Atoms: 17 | QED Weighted: 0.45 | Np Likeness Score: 0.27 |
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):