| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4286586
Max Phase: Preclinical
Molecular Formula: C21H27NNaO7P
Molecular Weight: 437.43
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CP(=O)([O-])N[C@H]1[C@H](OCc2ccccc2)O[C@H](CO)[C@@H](OCc2ccccc2)[C@@H]1O.[Na+]
Standard InChI: InChI=1S/C21H28NO7P.Na/c1-30(25,26)22-18-19(24)20(27-13-15-8-4-2-5-9-15)17(12-23)29-21(18)28-14-16-10-6-3-7-11-16;/h2-11,17-21,23-24H,12-14H2,1H3,(H2,22,25,26);/q;+1/p-1/t17-,18-,19-,20-,21-;/m1./s1
Standard InChI Key: JTSQZKBCYMULCN-QUNQLILTSA-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: 437.43 | Molecular Weight (Monoisotopic): 437.1603 | AlogP: 1.64 | #Rotatable Bonds: 9 |
| 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: 0.78 | CX LogD: -1.52 |
| Aromatic Rings: 2 | Heavy Atoms: 30 | QED Weighted: 0.44 | Np Likeness Score: 0.89 |
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):