| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4875319
Max Phase: Preclinical
Molecular Formula: C22H31N3O8
Molecular Weight: 465.50
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: O=C(O)CCCCCCCOc1cccc(-c2cn([C@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]3O)nn2)c1
Standard InChI: InChI=1S/C22H31N3O8/c26-13-17-19(29)20(30)21(31)22(33-17)25-12-16(23-24-25)14-7-6-8-15(11-14)32-10-5-3-1-2-4-9-18(27)28/h6-8,11-12,17,19-22,26,29-31H,1-5,9-10,13H2,(H,27,28)/t17-,19-,20+,21+,22+/m1/s1
Standard InChI Key: LCQWFDRUSGPRTF-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: 0.72 | #Rotatable Bonds: 12 |
| 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: 4.55 | CX Basic pKa: | CX LogP: 1.26 | CX LogD: -1.51 |
| Aromatic Rings: 2 | Heavy Atoms: 33 | QED Weighted: 0.28 | Np Likeness Score: 0.13 |
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):