| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4862296
Max Phase: Preclinical
Molecular Formula: C18H23N3O8
Molecular Weight: 409.40
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: O=C(O)CCCOc1ccc(-c2cn([C@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]3O)nn2)cc1
Standard InChI: InChI=1S/C18H23N3O8/c22-9-13-15(25)16(26)17(27)18(29-13)21-8-12(19-20-21)10-3-5-11(6-4-10)28-7-1-2-14(23)24/h3-6,8,13,15-18,22,25-27H,1-2,7,9H2,(H,23,24)/t13-,15-,16+,17+,18+/m1/s1
Standard InChI Key: YLMGTOBMZQDGOT-MWIANEHASA-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: 409.40 | Molecular Weight (Monoisotopic): 409.1485 | AlogP: -0.84 | #Rotatable Bonds: 8 |
| Polar Surface Area: 167.39 | Molecular Species: ACID | HBA: 10 | HBD: 5 |
| #RO5 Violations: 0 | HBA (Lipinski): 11 | HBD (Lipinski): 5 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: 4.34 | CX Basic pKa: | CX LogP: -0.51 | CX LogD: -3.45 |
| Aromatic Rings: 2 | Heavy Atoms: 29 | QED Weighted: 0.35 | Np Likeness Score: 0.11 |
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):