| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA3590178
Max Phase: Preclinical
Molecular Formula: C26H34N2O12
Molecular Weight: 566.56
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: COc1ccc(O[C@@H]2O[C@H](CO)[C@H](O[C@H]3O[C@H](CO)[C@H](O)[C@H](NC(=O)Nc4ccccc4)[C@H]3O)[C@H](O)[C@H]2O)cc1
Standard InChI: InChI=1S/C26H34N2O12/c1-36-14-7-9-15(10-8-14)37-25-22(34)21(33)23(17(12-30)39-25)40-24-20(32)18(19(31)16(11-29)38-24)28-26(35)27-13-5-3-2-4-6-13/h2-10,16-25,29-34H,11-12H2,1H3,(H2,27,28,35)/t16-,17-,18+,19+,20-,21-,22-,23+,24-,25-/m1/s1
Standard InChI Key: ULQCWENUTKUGMC-VHAXSNKMSA-N
Associated Targets(non-human)
Streptococcus suis 158 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: 566.56 | Molecular Weight (Monoisotopic): 566.2112 | AlogP: -1.47 | #Rotatable Bonds: 9 |
| Polar Surface Area: 208.66 | Molecular Species: NEUTRAL | HBA: 12 | HBD: 8 |
| #RO5 Violations: 3 | HBA (Lipinski): 14 | HBD (Lipinski): 8 | #RO5 Violations (Lipinski): 3 |
| CX Acidic pKa: 12.10 | CX Basic pKa: | CX LogP: -0.91 | CX LogD: -0.91 |
| Aromatic Rings: 2 | Heavy Atoms: 40 | QED Weighted: 0.17 | Np Likeness Score: 0.72 |
References
| 1. Pera NP, Pieters RJ. (2014) Towards bacterial adhesion-based therapeutics and detection methods, 5 (8): [10.1039/C3MD00346A] |
Source
Source(1):