| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA5194565
Max Phase: Preclinical
Molecular Formula: C28H27N3O8
Molecular Weight: 533.54
Associated Items:
Representations
Canonical SMILES: Cc1cc(-c2ccc3ccn(C(=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/C28H27N3O8/c1-15-11-17(6-7-21(15)38-27-25(35)24(34)23(33)22(14-32)39-27)18-5-4-16-8-10-31(26(36)20(16)12-18)28(37)30-19-3-2-9-29-13-19/h2-13,22-25,27,32-35H,14H2,1H3,(H,30,37)/t22-,23-,24+,25+,27+/m1/s1
Standard InChI Key: SEKICYSMWLVXKN-RYIFMDQWSA-N
Associated Targets(non-human)
Adhesin protein fimH 338 Activities
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 |
|---|
Properties
| Molecular Weight: 533.54 | Molecular Weight (Monoisotopic): 533.1798 | AlogP: 1.63 | #Rotatable Bonds: 5 |
| 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: 11.80 | CX Basic pKa: 4.33 | CX LogP: 1.59 | CX LogD: 1.59 |
| Aromatic Rings: 4 | Heavy Atoms: 39 | QED Weighted: 0.26 | Np Likeness Score: 0.19 |
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):