| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA3590179
Max Phase: Preclinical
Molecular Formula: C21H32O13
Molecular Weight: 492.47
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: COCO[C@H]1[C@@H](O[C@@H]2[C@H](O)[C@@H](O)[C@H](Oc3ccc(OC)cc3)O[C@@H]2CO)O[C@H](CO)[C@H](O)[C@@H]1O
Standard InChI: InChI=1S/C21H32O13/c1-28-9-30-19-15(25)14(24)12(7-22)32-21(19)34-18-13(8-23)33-20(17(27)16(18)26)31-11-5-3-10(29-2)4-6-11/h3-6,12-27H,7-9H2,1-2H3/t12-,13-,14+,15+,16-,17-,18+,19-,20-,21-/m1/s1
Standard InChI Key: FURQESSZCQYXFP-MEQCTDLSSA-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: 492.47 | Molecular Weight (Monoisotopic): 492.1843 | AlogP: -2.67 | #Rotatable Bonds: 10 |
| Polar Surface Area: 185.99 | Molecular Species: NEUTRAL | HBA: 13 | HBD: 6 |
| #RO5 Violations: 2 | HBA (Lipinski): 13 | HBD (Lipinski): 6 | #RO5 Violations (Lipinski): 2 |
| CX Acidic pKa: 12.13 | CX Basic pKa: | CX LogP: -1.82 | CX LogD: -1.82 |
| Aromatic Rings: 1 | Heavy Atoms: 34 | QED Weighted: 0.19 | Np Likeness Score: 1.56 |
References
| 1. Pera NP, Pieters RJ. (2014) Towards bacterial adhesion-based therapeutics and detection methods, 5 (8): [10.1039/C3MD00346A] |
Source
Source(1):