| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA3596410
Max Phase: Preclinical
Molecular Formula: C22H28O10
Molecular Weight: 452.46
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: COc1ccc(OC(COc2ccc(O)cc2)CO[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]2O)cc1
Standard InChI: InChI=1S/C22H28O10/c1-28-14-6-8-16(9-7-14)31-17(11-29-15-4-2-13(24)3-5-15)12-30-22-21(27)20(26)19(25)18(10-23)32-22/h2-9,17-27H,10-12H2,1H3/t17?,18-,19-,20+,21+,22+/m1/s1
Standard InChI Key: NWIZBYWAZGVXLK-HQSVKEIBSA-N
Associated Targets(Human)
CD209 antigen 101 Activities
HepG2 196354 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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Associated Targets(non-human)
Adhesin protein fimH 338 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 |
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Properties
| Molecular Weight: 452.46 | Molecular Weight (Monoisotopic): 452.1682 | AlogP: 0.04 | #Rotatable Bonds: 10 |
| Polar Surface Area: 147.30 | Molecular Species: NEUTRAL | HBA: 10 | HBD: 5 |
| #RO5 Violations: 0 | HBA (Lipinski): 10 | HBD (Lipinski): 5 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 9.92 | CX Basic pKa: | CX LogP: 0.60 | CX LogD: 0.60 |
| Aromatic Rings: 2 | Heavy Atoms: 32 | QED Weighted: 0.33 | Np Likeness Score: 0.95 |
References
| 1. Tomasic T, Rabbani S, Gobec M, Rascan IM, Podlipnik C, Ernst B, Anderluh M. (2014) Branched -d-mannopyranosides: a new class of potent FimH antagonists, 5 (8): [10.1039/C4MD00093E] |
Source
Source(1):