| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4289694
Max Phase: Preclinical
Molecular Formula: C22H29O8P
Molecular Weight: 452.44
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: COP(=O)(O)C[C@H]1[C@H](OCc2ccccc2)O[C@H](COCc2ccccc2)[C@@H](O)[C@@H]1O
Standard InChI: InChI=1S/C22H29O8P/c1-27-31(25,26)15-18-20(23)21(24)19(14-28-12-16-8-4-2-5-9-16)30-22(18)29-13-17-10-6-3-7-11-17/h2-11,18-24H,12-15H2,1H3,(H,25,26)/t18-,19-,20-,21-,22-/m1/s1
Standard InChI Key: YXXLWEZHVCUORZ-ZGJYDULXSA-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: 452.44 | Molecular Weight (Monoisotopic): 452.1600 | AlogP: 2.31 | #Rotatable Bonds: 10 |
| Polar Surface Area: 114.68 | Molecular Species: ACID | HBA: 7 | HBD: 3 |
| #RO5 Violations: 0 | HBA (Lipinski): 8 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 1.90 | CX Basic pKa: | CX LogP: 1.37 | CX LogD: -0.94 |
| Aromatic Rings: 2 | Heavy Atoms: 31 | QED Weighted: 0.47 | Np Likeness Score: 0.80 |
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):