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ID: ALA4218664
Max Phase: Preclinical
Molecular Formula: C14H18N4O3
Molecular Weight: 290.32
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: COc1ccc(-c2cn(C[C@H]3NC[C@@H](O)[C@H]3O)nn2)cc1
Standard InChI: InChI=1S/C14H18N4O3/c1-21-10-4-2-9(3-5-10)11-7-18(17-16-11)8-12-14(20)13(19)6-15-12/h2-5,7,12-15,19-20H,6,8H2,1H3/t12-,13-,14+/m1/s1
Standard InChI Key: ULCQBQQZAQOXJM-MCIONIFRSA-N
Associated Targets(Human)
GBA1 Tclin Beta-glucocerebrosidase (14647 Activities)
GLA Tclin Alpha-galactosidase A (5444 Activities)
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Associated Targets(non-human)
Alpha-galactosidase (362 Activities)
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GLB1 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: 290.32 | Molecular Weight (Monoisotopic): 290.1379 | AlogP: -0.35 | #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: 9.33 | CX LogP: 0.16 | CX LogD: -1.75 |
| Aromatic Rings: 2 | Heavy Atoms: 21 | QED Weighted: 0.71 | Np Likeness Score: -0.27 |
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] |
| 2. Martínez-Bailén M,Carmona AT,Cardona F,Matassini C,Goti A,Kubo M,Kato A,Robina I,Moreno-Vargas AJ. (2020) Synthesis of multimeric pyrrolidine iminosugar inhibitors of human β-glucocerebrosidase and α-galactosidase A: First example of a multivalent enzyme activity enhancer for Fabry disease., 192 [PMID:32146376] [10.1016/j.ejmech.2020.112173] |
Source
Source(1):