| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4858700
Max Phase: Preclinical
Molecular Formula: C16H19N3O8
Molecular Weight: 381.34
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: O=C(O)COc1cccc(-c2cn([C@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]3O)nn2)c1
Standard InChI: InChI=1S/C16H19N3O8/c20-6-11-13(23)14(24)15(25)16(27-11)19-5-10(17-18-19)8-2-1-3-9(4-8)26-7-12(21)22/h1-5,11,13-16,20,23-25H,6-7H2,(H,21,22)/t11-,13-,14+,15+,16+/m1/s1
Standard InChI Key: SWHGNRDVMKPYQN-VMMWWAARSA-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: 381.34 | Molecular Weight (Monoisotopic): 381.1172 | AlogP: -1.62 | #Rotatable Bonds: 6 |
| 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: 3.40 | CX Basic pKa: | CX LogP: -1.04 | CX LogD: -4.44 |
| Aromatic Rings: 2 | Heavy Atoms: 27 | QED Weighted: 0.39 | Np Likeness Score: -0.06 |
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):