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ID: ALA2206829
Max Phase: Preclinical
Molecular Formula: C18H29N3O2
Molecular Weight: 319.45
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: O[C@H]1[C@@H](O)CN[C@@H]1CNCC1CCN(Cc2ccccc2)CC1
Standard InChI: InChI=1S/C18H29N3O2/c22-17-12-20-16(18(17)23)11-19-10-14-6-8-21(9-7-14)13-15-4-2-1-3-5-15/h1-5,14,16-20,22-23H,6-13H2/t16-,17+,18-/m1/s1
Standard InChI Key: DRPOVXNOVAPPSV-FGTMMUONSA-N
Associated Targets(Human)
Alpha-mannosidase 2A1 30 Activities
Endoplasmic reticulum mannosyl-oligosaccharide 1,2-alpha-mannosidase 30 Activities
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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 |
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Mechanisms of Action
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
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Properties
| Molecular Weight: 319.45 | Molecular Weight (Monoisotopic): 319.2260 | AlogP: 0.18 | #Rotatable Bonds: 6 |
| Polar Surface Area: 67.76 | 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: 9.74 | CX LogP: 0.28 | CX LogD: -3.79 |
| Aromatic Rings: 1 | Heavy Atoms: 23 | QED Weighted: 0.60 | Np Likeness Score: 0.02 |
References
| 1. Moorthy NS, Brás NF, Ramos MJ, Fernandes PA.. (2012) Virtual screening and QSAR study of some pyrrolidine derivatives as α-mannosidase inhibitors for binding feature analysis., 20 (24): [PMID:23151473] [10.1016/j.bmc.2012.10.011] |
Source
Source(1):