| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA2047305
Max Phase: Preclinical
Molecular Formula: C19H33ClN4O10
Molecular Weight: 476.48
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)N[C@@H](C)C(=O)N[C@H](CCC(=O)O)C(=O)O.Cl
Standard InChI: InChI=1S/C19H32N4O10.ClH/c1-8(17(29)23-11(19(31)32)4-5-14(26)27)21-18(30)9(2)33-16-12(22-10(3)25)6-20-13(7-24)15(16)28;/h8-9,11-13,15-16,20,24,28H,4-7H2,1-3H3,(H,21,30)(H,22,25)(H,23,29)(H,26,27)(H,31,32);1H/t8-,9+,11+,12-,13+,15+,16+;/m0./s1
Standard InChI Key: DFNGNUWKYOBKAF-FHRSHATGSA-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: 476.48 | Molecular Weight (Monoisotopic): 476.2118 | AlogP: -3.47 | #Rotatable Bonds: 12 |
| Polar Surface Area: 223.62 | Molecular Species: ACID | HBA: 9 | HBD: 8 |
| #RO5 Violations: 1 | HBA (Lipinski): 14 | HBD (Lipinski): 8 | #RO5 Violations (Lipinski): 2 |
| CX Acidic pKa: 3.37 | CX Basic pKa: 8.15 | CX LogP: -6.67 | CX LogD: -9.68 |
| Aromatic Rings: 0 | Heavy Atoms: 33 | QED Weighted: 0.14 | Np Likeness Score: 0.80 |
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):