| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA3121718
Max Phase: Preclinical
Molecular Formula: C31H34O10
Molecular Weight: 566.60
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: COc1ccc2ccc(OCC(CO[C@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]3O)Oc3ccc4ccc(OC)cc4c3)cc2c1
Standard InChI: InChI=1S/C31H34O10/c1-36-22-7-3-18-5-9-24(13-20(18)11-22)38-16-26(17-39-31-30(35)29(34)28(33)27(15-32)41-31)40-25-10-6-19-4-8-23(37-2)12-21(19)14-25/h3-14,26-35H,15-17H2,1-2H3/t26?,27-,28-,29+,30+,31+/m1/s1
Standard InChI Key: DZVFPCOZZJGLGC-JUKRTZSXSA-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 |
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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: 566.60 | Molecular Weight (Monoisotopic): 566.2152 | AlogP: 2.65 | #Rotatable Bonds: 11 |
| Polar Surface Area: 136.30 | Molecular Species: NEUTRAL | HBA: 10 | HBD: 4 |
| #RO5 Violations: 1 | HBA (Lipinski): 10 | HBD (Lipinski): 4 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: 12.21 | CX Basic pKa: | CX LogP: 2.72 | CX LogD: 2.72 |
| Aromatic Rings: 4 | Heavy Atoms: 41 | QED Weighted: 0.21 | Np Likeness Score: 0.64 |
References
| 1. Tomašić T, Hajšek D, Švajger U, Luzar J, Obermajer N, Petit-Haertlein I, Fieschi F, Anderluh M.. (2014) Monovalent mannose-based DC-SIGN antagonists: targeting the hydrophobic groove of the receptor., 75 [PMID:24556146] [10.1016/j.ejmech.2014.01.047] |
| 2. 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):