| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA4293388
Max Phase: Preclinical
Molecular Formula: C15H21NO4S2
Molecular Weight: 343.47
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CC(=S)N[C@H]1[C@H](OCc2ccccc2)O[C@H](CO)[C@@H](O)[C@@H]1S
Standard InChI: InChI=1S/C15H21NO4S2/c1-9(21)16-12-14(22)13(18)11(7-17)20-15(12)19-8-10-5-3-2-4-6-10/h2-6,11-15,17-18,22H,7-8H2,1H3,(H,16,21)/t11-,12-,13-,14-,15-/m1/s1
Standard InChI Key: BTAPKHIQWNNEBT-KJWHEZOQSA-N
Associated Targets(non-human)
Peptidoglycan-N-acetylglucosamine deacetylase 31 Activities
Poly-beta-1,6-N-acetyl-D-glucosamine N-deacetylase 23 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: 343.47 | Molecular Weight (Monoisotopic): 343.0912 | AlogP: 0.89 | #Rotatable Bonds: 5 |
| Polar Surface Area: 70.95 | Molecular Species: NEUTRAL | HBA: 6 | HBD: 4 |
| #RO5 Violations: 0 | HBA (Lipinski): 5 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 9.58 | CX Basic pKa: | CX LogP: 0.99 | CX LogD: 0.99 |
| Aromatic Rings: 1 | Heavy Atoms: 22 | QED Weighted: 0.47 | Np Likeness Score: 0.73 |
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):