| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4292978
Max Phase: Preclinical
Molecular Formula: C15H23NNaO7P
Molecular Weight: 361.33
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CO[C@@H]1O[C@H](COCc2ccccc2)[C@@H](O)[C@H](O)[C@H]1NP(C)(=O)[O-].[Na+]
Standard InChI: InChI=1S/C15H24NO7P.Na/c1-21-15-12(16-24(2,19)20)14(18)13(17)11(23-15)9-22-8-10-6-4-3-5-7-10;/h3-7,11-15,17-18H,8-9H2,1-2H3,(H2,16,19,20);/q;+1/p-1/t11-,12-,13-,14-,15-;/m1./s1
Standard InChI Key: GISPSYRPYPRXLB-LGOICXCGSA-M
Associated Targets(non-human)
Peptidoglycan-N-acetylglucosamine deacetylase 31 Activities
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: 361.33 | Molecular Weight (Monoisotopic): 361.1290 | AlogP: 0.07 | #Rotatable Bonds: 7 |
| Polar Surface Area: 117.48 | Molecular Species: ACID | HBA: 6 | HBD: 4 |
| #RO5 Violations: 0 | HBA (Lipinski): 8 | HBD (Lipinski): 4 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 3.28 | CX Basic pKa: | CX LogP: -0.95 | CX LogD: -3.25 |
| Aromatic Rings: 1 | Heavy Atoms: 24 | QED Weighted: 0.50 | Np Likeness Score: 0.91 |
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):