| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA5208058
Max Phase: Preclinical
Molecular Formula: C29H29N3O8
Molecular Weight: 547.56
Associated Items:
Representations
Canonical SMILES: Cc1cc(-c2ccc3ccn(CC(=O)Nc4cccnc4)c(=O)c3c2)ccc1O[C@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]1O
Standard InChI: InChI=1S/C29H29N3O8/c1-16-11-18(6-7-22(16)39-29-27(37)26(36)25(35)23(15-33)40-29)19-5-4-17-8-10-32(28(38)21(17)12-19)14-24(34)31-20-3-2-9-30-13-20/h2-13,23,25-27,29,33,35-37H,14-15H2,1H3,(H,31,34)/t23-,25-,26+,27+,29+/m1/s1
Standard InChI Key: YEQSOYBEPVGKFY-BDCZXCATSA-N
Associated Targets(non-human)
Adhesin protein fimH 338 Activities
Escherichia coli 133304 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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Molecule Features
| Natural Product: No | Oral: No | Chemical Probe: No | Parenteral: No |
| Molecule Type: | 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 |
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Properties
| Molecular Weight: 547.56 | Molecular Weight (Monoisotopic): 547.1955 | AlogP: 1.19 | #Rotatable Bonds: 7 |
| Polar Surface Area: 163.37 | Molecular Species: NEUTRAL | HBA: 10 | HBD: 5 |
| #RO5 Violations: 1 | HBA (Lipinski): 11 | HBD (Lipinski): 5 | #RO5 Violations (Lipinski): 2 |
| CX Acidic pKa: 11.89 | CX Basic pKa: 4.38 | CX LogP: 0.83 | CX LogD: 0.83 |
| Aromatic Rings: 4 | Heavy Atoms: 40 | QED Weighted: 0.23 | Np Likeness Score: -0.09 |
References
| 1. Singh K, Kulkarni SS.. (2022) Small Carbohydrate Derivatives as Potent Antibiofilm Agents., 65 (13.0): [PMID:35777073] [10.1021/acs.jmedchem.1c01039] |
Source
Source(1):