| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA2047303
Max Phase: Preclinical
Molecular Formula: C11H21ClN2O6
Molecular Weight: 276.29
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CC(=O)N[C@H]1CN[C@H](CO)[C@@H](O)[C@@H]1O[C@H](C)C(=O)O.Cl
Standard InChI: InChI=1S/C11H20N2O6.ClH/c1-5(11(17)18)19-10-7(13-6(2)15)3-12-8(4-14)9(10)16;/h5,7-10,12,14,16H,3-4H2,1-2H3,(H,13,15)(H,17,18);1H/t5-,7+,8-,9-,10-;/m1./s1
Standard InChI Key: ZEYCQWMDZGANTF-QTDUYKOVSA-N
Associated Targets(non-human)
Membrane-bound lytic murein transglycosylase B 4 Activities
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: 276.29 | Molecular Weight (Monoisotopic): 276.1321 | AlogP: -2.33 | #Rotatable Bonds: 5 |
| Polar Surface Area: 128.12 | Molecular Species: ACID | HBA: 6 | HBD: 5 |
| #RO5 Violations: 0 | HBA (Lipinski): 8 | HBD (Lipinski): 5 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 3.51 | CX Basic pKa: 8.15 | CX LogP: -4.96 | CX LogD: -5.02 |
| Aromatic Rings: 0 | Heavy Atoms: 19 | QED Weighted: 0.38 | Np Likeness Score: 1.06 |
References
| 1. Yamaguchi T, Blázquez B, Hesek D, Lee M, Llarrull LI, Boggess B, Oliver AG, Fisher JF, Mobashery S.. (2012) Inhibitors for Bacterial Cell-Wall Recycling., 3 (3): [PMID:22844551] [10.1021/ml2002746] |
Source
Source(1):