| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4874782
Max Phase: Preclinical
Molecular Formula: C21H29N3O8
Molecular Weight: 451.48
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: CCOC(=O)CCCCOc1cccc(-c2cn([C@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]3O)nn2)c1
Standard InChI: InChI=1S/C21H29N3O8/c1-2-30-17(26)8-3-4-9-31-14-7-5-6-13(10-14)15-11-24(23-22-15)21-20(29)19(28)18(27)16(12-25)32-21/h5-7,10-11,16,18-21,25,27-29H,2-4,8-9,12H2,1H3/t16-,18-,19+,20+,21+/m1/s1
Standard InChI Key: IUJKTWSNRGCBJS-TZMRYXNNSA-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: 451.48 | Molecular Weight (Monoisotopic): 451.1955 | AlogP: 0.03 | #Rotatable Bonds: 10 |
| 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: 0.43 | CX LogD: 0.43 |
| Aromatic Rings: 2 | Heavy Atoms: 32 | QED Weighted: 0.29 | 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):