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ID: ALA3916051
Max Phase: Preclinical
Molecular Formula: C15H28N2O3S
Molecular Weight: 316.47
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CCCCCCCC/N=C1/SC[C@H]2[C@H](O)[C@@H](O)[C@H](CO)N12
Standard InChI: InChI=1S/C15H28N2O3S/c1-2-3-4-5-6-7-8-16-15-17-11(9-18)13(19)14(20)12(17)10-21-15/h11-14,18-20H,2-10H2,1H3/b16-15+/t11-,12-,13-,14-/m0/s1
Standard InChI Key: GRVKSWAJFYZCRD-PTRXRCKUSA-N
Associated Targets(non-human)
Alpha-L-fucosidase 1 358 Activities
Uncharacterized protein 99 Activities
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Beta-galactosidase 500 Activities
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Alpha-mannosidase 234 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: 316.47 | Molecular Weight (Monoisotopic): 316.1821 | AlogP: 1.22 | #Rotatable Bonds: 8 |
| Polar Surface Area: 76.29 | Molecular Species: NEUTRAL | HBA: 5 | HBD: 3 |
| #RO5 Violations: 0 | HBA (Lipinski): 5 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 13.18 | CX Basic pKa: 6.32 | CX LogP: 1.84 | CX LogD: 1.81 |
| Aromatic Rings: 0 | Heavy Atoms: 21 | QED Weighted: 0.59 | Np Likeness Score: 0.63 |
References
| 1. Miyawaki S, Hirokami Y, Kinami K, Hoshino M, Minehira D, Miyamoto D, Nash RJ, Fleet GW, Adachi I, Toyooka N, Kato A.. (2017) Strategy for designing selective α-l-rhamnosidase inhibitors: Synthesis and biological evaluation of l-DMDP cyclic isothioureas., 25 (1): [PMID:27789075] [10.1016/j.bmc.2016.10.015] |
Source
Source(1):