| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4871009
Max Phase: Preclinical
Molecular Formula: C22H31N3O8
Molecular Weight: 465.50
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: CCOC(=O)CCCCCOc1ccc(-c2cn([C@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]3O)nn2)cc1
Standard InChI: InChI=1S/C22H31N3O8/c1-2-31-18(27)6-4-3-5-11-32-15-9-7-14(8-10-15)16-12-25(24-23-16)22-21(30)20(29)19(28)17(13-26)33-22/h7-10,12,17,19-22,26,28-30H,2-6,11,13H2,1H3/t17-,19-,20+,21+,22+/m1/s1
Standard InChI Key: RCEORMAUJUFJHM-ICGSVKGVSA-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: 465.50 | Molecular Weight (Monoisotopic): 465.2111 | AlogP: 0.42 | #Rotatable Bonds: 11 |
| 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: 0.88 | CX LogD: 0.88 |
| Aromatic Rings: 2 | Heavy Atoms: 33 | QED Weighted: 0.27 | 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):