| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA254583
Max Phase: Preclinical
Molecular Formula: C19H27N3O7
Molecular Weight: 409.44
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CCC(CC)C(=O)N[C@H]1/C(=N/OC(=O)Nc2ccccc2)O[C@H](CO)[C@@H](O)[C@@H]1O
Standard InChI: InChI=1S/C19H27N3O7/c1-3-11(4-2)17(26)21-14-16(25)15(24)13(10-23)28-18(14)22-29-19(27)20-12-8-6-5-7-9-12/h5-9,11,13-16,23-25H,3-4,10H2,1-2H3,(H,20,27)(H,21,26)/b22-18-/t13-,14-,15-,16-/m1/s1
Standard InChI Key: ILCJHDDOBKGXME-OXSJTRRESA-N
Associated Targets(Human)
N-acetylglucosamine-1-phosphodiester alpha-N-acetylglucosaminidase 10 Activities
Associated Targets(non-human)
Beta-hexosaminidase 11 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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Beta-hexosaminidase 11 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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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: 409.44 | Molecular Weight (Monoisotopic): 409.1849 | AlogP: 0.58 | #Rotatable Bonds: 7 |
| Polar Surface Area: 149.71 | Molecular Species: NEUTRAL | HBA: 8 | HBD: 5 |
| #RO5 Violations: 0 | HBA (Lipinski): 10 | HBD (Lipinski): 5 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 11.82 | CX Basic pKa: | CX LogP: 1.13 | CX LogD: 1.13 |
| Aromatic Rings: 1 | Heavy Atoms: 29 | QED Weighted: 0.33 | Np Likeness Score: 0.07 |
References
| 1. Stubbs KA, Balcewich M, Mark BL, Vocadlo DJ.. (2007) Small molecule inhibitors of a glycoside hydrolase attenuate inducible AmpC-mediated beta-lactam resistance., 282 (29): [PMID:17439950] [10.1074/jbc.m700084200] |
| 2. Asgarali A, Stubbs KA, Oliver A, Vocadlo DJ, Mark BL.. (2009) Inactivation of the glycoside hydrolase NagZ attenuates antipseudomonal beta-lactam resistance in Pseudomonas aeruginosa., 53 (6): [PMID:19273679] [10.1128/aac.01617-08] |
Source
Source(1):