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ID: ALA4858789
Max Phase: Preclinical
Molecular Formula: C18H38ClNO4
Molecular Weight: 331.50
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: CCCCCCCCCCCC[C@@]1(CO)NC[C@H](O)[C@@H](O)[C@@H]1O.Cl
Standard InChI: InChI=1S/C18H37NO4.ClH/c1-2-3-4-5-6-7-8-9-10-11-12-18(14-20)17(23)16(22)15(21)13-19-18;/h15-17,19-23H,2-14H2,1H3;1H/t15-,16+,17-,18-;/m0./s1
Standard InChI Key: OMCNHJYXBNRTEN-BDDNVUPGSA-N
Associated Targets(non-human)
Sucrase-isomaltase 908 Activities
Alpha-galactosidase 362 Activities
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Alpha-mannosidase 234 Activities
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Alpha-L-fucosidase 1 358 Activities
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Beta-glucuronidase 93 Activities
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Molecule Features
| Natural Product: No | Oral: No | Chemical Probe: No | Parenteral: No |
| Molecule Type: Unknown | 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: 331.50 | Molecular Weight (Monoisotopic): 331.2723 | AlogP: 1.71 | #Rotatable Bonds: 12 |
| Polar Surface Area: 92.95 | Molecular Species: NEUTRAL | HBA: 5 | HBD: 5 |
| #RO5 Violations: 0 | HBA (Lipinski): 5 | HBD (Lipinski): 5 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 12.84 | CX Basic pKa: 8.36 | CX LogP: 2.36 | CX LogD: 1.36 |
| Aromatic Rings: 0 | Heavy Atoms: 23 | QED Weighted: 0.35 | Np Likeness Score: 1.15 |
References
| 1. Lu TT, Shimadate Y, Cheng B, Kanekiyo U, Kato A, Wang JZ, Li YX, Jia YM, Fleet GWJ, Yu CY.. (2021) Synthesis and glycosidase inhibition of 5-C-alkyl-DNJ and 5-C-alkyl-l-ido-DNJ derivatives., 224 [PMID:34340042] [10.1016/j.ejmech.2021.113716] |
Source
Source(1):