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ID: ALA2047302
Max Phase: Preclinical
Molecular Formula: C8H17ClN2O4
Molecular Weight: 204.23
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CC(=O)N[C@H]1CN[C@H](CO)[C@@H](O)[C@@H]1O.Cl
Standard InChI: InChI=1S/C8H16N2O4.ClH/c1-4(12)10-5-2-9-6(3-11)8(14)7(5)13;/h5-9,11,13-14H,2-3H2,1H3,(H,10,12);1H/t5-,6+,7+,8+;/m0./s1
Standard InChI Key: PXYTXXMWBPXVRV-ANJNCBFHSA-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: 204.23 | Molecular Weight (Monoisotopic): 204.1110 | AlogP: -2.82 | #Rotatable Bonds: 2 |
| Polar Surface Area: 101.82 | Molecular Species: NEUTRAL | HBA: 5 | HBD: 5 |
| #RO5 Violations: 0 | HBA (Lipinski): 6 | HBD (Lipinski): 5 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 13.13 | CX Basic pKa: 7.85 | CX LogP: -3.17 | CX LogD: -3.76 |
| Aromatic Rings: 0 | Heavy Atoms: 14 | QED Weighted: 0.33 | Np Likeness Score: 1.46 |
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):