| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4860442
Max Phase: Preclinical
Molecular Formula: C23H33N3O8
Molecular Weight: 479.53
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: CCOC(=O)CCCCCCOc1ccc(-c2cn([C@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]3O)nn2)cc1
Standard InChI: InChI=1S/C23H33N3O8/c1-2-32-19(28)7-5-3-4-6-12-33-16-10-8-15(9-11-16)17-13-26(25-24-17)23-22(31)21(30)20(29)18(14-27)34-23/h8-11,13,18,20-23,27,29-31H,2-7,12,14H2,1H3/t18-,20-,21+,22+,23+/m1/s1
Standard InChI Key: KFKXYFUQAANNHI-HMWDHGCWSA-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: 479.53 | Molecular Weight (Monoisotopic): 479.2268 | AlogP: 0.81 | #Rotatable Bonds: 12 |
| 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: 1.32 | CX LogD: 1.32 |
| Aromatic Rings: 2 | Heavy Atoms: 34 | QED Weighted: 0.25 | Np Likeness Score: 0.08 |
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):