| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4869236
Max Phase: Preclinical
Molecular Formula: C20H27N3O8
Molecular Weight: 437.45
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: CCOC(=O)CCCOc1ccc(-c2cn([C@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]3O)nn2)cc1
Standard InChI: InChI=1S/C20H27N3O8/c1-2-29-16(25)4-3-9-30-13-7-5-12(6-8-13)14-10-23(22-21-14)20-19(28)18(27)17(26)15(11-24)31-20/h5-8,10,15,17-20,24,26-28H,2-4,9,11H2,1H3/t15-,17-,18+,19+,20+/m1/s1
Standard InChI Key: DCKTWNMRJQPVLV-LGKHCZOZSA-N
Associated Targets(non-human)
Adhesin protein fimH 338 Activities
Molecule Features
| Natural Product: No | Oral: No | Chemical Probe: No | Parenteral: No |
| Molecule Type: Unknown | 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: 437.45 | Molecular Weight (Monoisotopic): 437.1798 | AlogP: -0.36 | #Rotatable Bonds: 9 |
| Polar Surface Area: 156.39 | Molecular Species: NEUTRAL | HBA: 11 | HBD: 4 |
| #RO5 Violations: 1 | HBA (Lipinski): 11 | HBD (Lipinski): 4 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: 12.33 | CX Basic pKa: | CX LogP: -0.01 | CX LogD: -0.01 |
| Aromatic Rings: 2 | Heavy Atoms: 31 | QED Weighted: 0.30 | Np Likeness Score: -0.02 |
References
| 1. Tomašič T, Rabbani S, Jakob RP, Reisner A, Jakopin Ž, Maier T, Ernst B, Anderluh M.. (2021) Does targeting Arg98 of FimH lead to high affinity antagonists?, 211 [PMID:33340913] [10.1016/j.ejmech.2020.113093] |
Source
Source(1):