| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4284398
Max Phase: Preclinical
Molecular Formula: C21H27NO7S
Molecular Weight: 437.51
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: NS(=O)(=O)C[C@H]1[C@H](OCc2ccccc2)O[C@H](CO)[C@@H](OCc2ccccc2)[C@@H]1O
Standard InChI: InChI=1S/C21H27NO7S/c22-30(25,26)14-17-19(24)20(27-12-15-7-3-1-4-8-15)18(11-23)29-21(17)28-13-16-9-5-2-6-10-16/h1-10,17-21,23-24H,11-14H2,(H2,22,25,26)/t17-,18-,19-,20-,21-/m1/s1
Standard InChI Key: VIKDQYBCKXWQBC-PFAUGDHASA-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 |
|---|
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: 437.51 | Molecular Weight (Monoisotopic): 437.1508 | AlogP: 0.77 | #Rotatable Bonds: 9 |
| Polar Surface Area: 128.31 | Molecular Species: NEUTRAL | HBA: 7 | HBD: 3 |
| #RO5 Violations: 0 | HBA (Lipinski): 8 | HBD (Lipinski): 4 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 10.34 | CX Basic pKa: | CX LogP: 0.76 | CX LogD: 0.76 |
| Aromatic Rings: 2 | Heavy Atoms: 30 | QED Weighted: 0.53 | Np Likeness Score: 0.70 |
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):