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ID: ALA3216704
Max Phase: Preclinical
Molecular Formula: C6H17Cl2N3O2
Molecular Weight: 161.21
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: C[C@H]1NN[C@@H](CN)[C@H](O)[C@@H]1O.Cl.Cl
Standard InChI: InChI=1S/C6H15N3O2.2ClH/c1-3-5(10)6(11)4(2-7)9-8-3;;/h3-6,8-11H,2,7H2,1H3;2*1H/t3-,4+,5-,6+;;/m1../s1
Standard InChI Key: DEGWHHLUXHOGOX-IEQLXSHESA-N
Associated Targets(non-human)
Alpha-L-fucosidase 1 358 Activities
Beta-galactosidase 85 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: 161.21 | Molecular Weight (Monoisotopic): 161.1164 | AlogP: -2.47 | #Rotatable Bonds: 1 |
| Polar Surface Area: 90.54 | Molecular Species: NEUTRAL | HBA: 5 | HBD: 5 |
| #RO5 Violations: 0 | HBA (Lipinski): 5 | HBD (Lipinski): 6 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: 13.21 | CX Basic pKa: 8.37 | CX LogP: -2.34 | CX LogD: -3.35 |
| Aromatic Rings: 0 | Heavy Atoms: 11 | QED Weighted: 0.29 | Np Likeness Score: 1.38 |
References
| 1. Moreno-Clavijo E, Carmona AT, Moreno-Vargas AJ, Rodríguez-Carvajal MA, Robina I.. (2010) Synthesis and inhibitory activities of novel C-3 substituted azafagomines: a new type of selective inhibitors of α-L-fucosidases., 18 (13): [PMID:20570156] [10.1016/j.bmc.2010.05.026] |
Source
Source(1):