| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA4295049
Max Phase: Preclinical
Molecular Formula: C14H21NO7S
Molecular Weight: 347.39
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](O)[C@@H]1O
Standard InChI: InChI=1S/C14H21NO7S/c15-23(19,20)8-10-12(17)13(18)11(6-16)22-14(10)21-7-9-4-2-1-3-5-9/h1-5,10-14,16-18H,6-8H2,(H2,15,19,20)/t10-,11-,12-,13-,14-/m1/s1
Standard InChI Key: AOHIGESULYFOOP-DHGKCCLASA-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 |
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Properties
| Molecular Weight: 347.39 | Molecular Weight (Monoisotopic): 347.1039 | AlogP: -1.45 | #Rotatable Bonds: 6 |
| Polar Surface Area: 139.31 | Molecular Species: NEUTRAL | HBA: 7 | HBD: 4 |
| #RO5 Violations: 0 | HBA (Lipinski): 8 | HBD (Lipinski): 5 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 10.34 | CX Basic pKa: | CX LogP: -1.54 | CX LogD: -1.54 |
| Aromatic Rings: 1 | Heavy Atoms: 23 | QED Weighted: 0.49 | Np Likeness Score: 0.95 |
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):