| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4876104
Max Phase: Preclinical
Molecular Formula: C21H29N3O8
Molecular Weight: 451.48
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: O=C(O)CCCCCCOc1cccc(-c2cn([C@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]3O)nn2)c1
Standard InChI: InChI=1S/C21H29N3O8/c25-12-16-18(28)19(29)20(30)21(32-16)24-11-15(22-23-24)13-6-5-7-14(10-13)31-9-4-2-1-3-8-17(26)27/h5-7,10-11,16,18-21,25,28-30H,1-4,8-9,12H2,(H,26,27)/t16-,18-,19+,20+,21+/m1/s1
Standard InChI Key: DDJKSJLVNKHDBZ-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: 0.33 | #Rotatable Bonds: 11 |
| 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: 4.17 | CX Basic pKa: | CX LogP: 0.82 | CX LogD: -2.24 |
| Aromatic Rings: 2 | Heavy Atoms: 32 | QED Weighted: 0.30 | 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):