| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA4282480
Max Phase: Preclinical
Molecular Formula: C15H23O8P
Molecular Weight: 362.32
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: COP(=O)(O)C[C@H]1[C@H](OCc2ccccc2)O[C@H](CO)[C@@H](O)[C@@H]1O
Standard InChI: InChI=1S/C15H23O8P/c1-21-24(19,20)9-11-13(17)14(18)12(7-16)23-15(11)22-8-10-5-3-2-4-6-10/h2-6,11-18H,7-9H2,1H3,(H,19,20)/t11-,12-,13-,14-,15-/m1/s1
Standard InChI Key: UZOSZNPUGHUVJX-KJWHEZOQSA-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 |
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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: 362.32 | Molecular Weight (Monoisotopic): 362.1131 | AlogP: 0.09 | #Rotatable Bonds: 7 |
| Polar Surface Area: 125.68 | Molecular Species: ACID | HBA: 7 | HBD: 4 |
| #RO5 Violations: 0 | HBA (Lipinski): 8 | HBD (Lipinski): 4 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 1.90 | CX Basic pKa: | CX LogP: -0.93 | CX LogD: -3.24 |
| Aromatic Rings: 1 | Heavy Atoms: 24 | QED Weighted: 0.50 | Np Likeness Score: 1.27 |
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):