| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4283218
Max Phase: Preclinical
Molecular Formula: C15H20N4O5
Molecular Weight: 336.35
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CC(=O)N[C@H]1[C@H](OCc2ccccc2)O[C@H](CO)[C@@H](O)[C@@H]1N=[N+]=[N-]
Standard InChI: InChI=1S/C15H20N4O5/c1-9(21)17-13-12(18-19-16)14(22)11(7-20)24-15(13)23-8-10-5-3-2-4-6-10/h2-6,11-15,20,22H,7-8H2,1H3,(H,17,21)/t11-,12-,13-,14-,15-/m1/s1
Standard InChI Key: KSACWSAOWIMDGY-KJWHEZOQSA-N
Associated Targets(non-human)
Poly-beta-1,6-N-acetyl-D-glucosamine N-deacetylase 23 Activities
Peptidoglycan-N-acetylglucosamine deacetylase 31 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 |
|---|
Mechanisms of Action
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
|---|
Properties
| Molecular Weight: 336.35 | Molecular Weight (Monoisotopic): 336.1434 | AlogP: 0.46 | #Rotatable Bonds: 6 |
| Polar Surface Area: 136.78 | Molecular Species: ACID | HBA: 6 | HBD: 3 |
| #RO5 Violations: 0 | HBA (Lipinski): 9 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: -10.38 | CX Basic pKa: | CX LogP: -0.03 | CX LogD: -0.15 |
| Aromatic Rings: 1 | Heavy Atoms: 24 | QED Weighted: 0.39 | Np Likeness Score: 1.04 |
References
| 1. DiFrancesco BR, Morrison ZA, Nitz M.. (2018) Monosaccharide inhibitors targeting carbohydrate esterase family 4 de-N-acetylases., 26 (21): [PMID:30344002] [10.1016/j.bmc.2018.10.008] |
Source
Source(1):