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ID: ALA2029773
Max Phase: Preclinical
Molecular Formula: C15H32ClNO3S
Molecular Weight: 305.48
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CCCCCCCCSCC[C@H]1NC[C@@H](O)[C@H](O)[C@H]1O.Cl
Standard InChI: InChI=1S/C15H31NO3S.ClH/c1-2-3-4-5-6-7-9-20-10-8-12-14(18)15(19)13(17)11-16-12;/h12-19H,2-11H2,1H3;1H/t12-,13-,14+,15+;/m1./s1
Standard InChI Key: CKVUEKONYMDGRB-JMOBQWKXSA-N
Associated Targets(Human)
Beta-glucocerebrosidase 14647 Activities
Beta-glucosidase cytosolic 63 Activities
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Beta-galactosidase 339 Activities
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Lysosomal alpha-glucosidase 35701 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: 305.48 | Molecular Weight (Monoisotopic): 305.2025 | AlogP: 1.52 | #Rotatable Bonds: 10 |
| Polar Surface Area: 72.72 | Molecular Species: BASE | HBA: 5 | HBD: 4 |
| #RO5 Violations: 0 | HBA (Lipinski): 4 | HBD (Lipinski): 4 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 12.93 | CX Basic pKa: 8.64 | CX LogP: 1.81 | CX LogD: 0.55 |
| Aromatic Rings: 0 | Heavy Atoms: 20 | QED Weighted: 0.46 | Np Likeness Score: 0.92 |
References
| 1. Goddard-Borger ED, Tropak MB, Yonekawa S, Tysoe C, Mahuran DJ, Withers SG.. (2012) Rapid assembly of a library of lipophilic iminosugars via the thiol-ene reaction yields promising pharmacological chaperones for the treatment of Gaucher disease., 55 (6): [PMID:22360565] [10.1021/jm201633y] |
Source
Source(1):