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ID: ALA4205735
Max Phase: Preclinical
Molecular Formula: C18H20N4O3
Molecular Weight: 340.38
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: COc1ccc2cc(-c3cn(C[C@H]4NC[C@@H](O)[C@H]4O)nn3)ccc2c1
Standard InChI: InChI=1S/C18H20N4O3/c1-25-14-5-4-11-6-13(3-2-12(11)7-14)15-9-22(21-20-15)10-16-18(24)17(23)8-19-16/h2-7,9,16-19,23-24H,8,10H2,1H3/t16-,17-,18+/m1/s1
Standard InChI Key: ZOOUMQYUSBXRNQ-KURKYZTESA-N
Associated Targets(Human)
Beta-glucocerebrosidase 14647 Activities
Alpha-galactosidase A 5444 Activities
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Associated Targets(non-human)
Alpha-galactosidase 362 Activities
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Beta-galactosidase 500 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: 340.38 | Molecular Weight (Monoisotopic): 340.1535 | AlogP: 0.80 | #Rotatable Bonds: 4 |
| Polar Surface Area: 92.43 | Molecular Species: BASE | HBA: 7 | HBD: 3 |
| #RO5 Violations: 0 | HBA (Lipinski): 7 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 13.34 | CX Basic pKa: 9.32 | CX LogP: 1.15 | CX LogD: -0.76 |
| Aromatic Rings: 3 | Heavy Atoms: 25 | QED Weighted: 0.65 | Np Likeness Score: -0.20 |
References
| 1. Martínez-Bailén M, Carmona AT, Moreno-Clavijo E, Robina I, Ide D, Kato A, Moreno-Vargas AJ.. (2017) Tuning of β-glucosidase and α-galactosidase inhibition by generation and in situ screening of a library of pyrrolidine-triazole hybrid molecules., 138 [PMID:28692917] [10.1016/j.ejmech.2017.06.055] |
Source
Source(1):