| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA438165
Max Phase: Preclinical
Molecular Formula: C16H21N3O7
Molecular Weight: 367.36
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CCC(=O)N[C@H]1/C(=N/OC(=O)Nc2ccccc2)O[C@H](CO)[C@@H](O)[C@@H]1O
Standard InChI: InChI=1S/C16H21N3O7/c1-2-11(21)18-12-14(23)13(22)10(8-20)25-15(12)19-26-16(24)17-9-6-4-3-5-7-9/h3-7,10,12-14,20,22-23H,2,8H2,1H3,(H,17,24)(H,18,21)/b19-15-/t10-,12-,13-,14-/m1/s1
Standard InChI Key: ADGOMNHDQHIKMZ-ONSJJQRGSA-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 |
|---|
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 |
|---|
Mechanisms of Action
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
|---|
Properties
| Molecular Weight: 367.36 | Molecular Weight (Monoisotopic): 367.1380 | AlogP: -0.44 | #Rotatable Bonds: 5 |
| 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: 11.74 | CX Basic pKa: | CX LogP: -0.31 | CX LogD: -0.31 |
| Aromatic Rings: 1 | Heavy Atoms: 26 | QED Weighted: 0.35 | Np Likeness Score: -0.04 |
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] |
Source
Source(1):