| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA5198493
Max Phase: Preclinical
Molecular Formula: C17H22N4O8
Molecular Weight: 410.38
Associated Items:
Representations
Canonical SMILES: O=C(Cn1cc(CO)nn1)Nc1ccc(O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O)cc1
Standard InChI: InChI=1S/C17H22N4O8/c22-7-10-5-21(20-19-10)6-13(24)18-9-1-3-11(4-2-9)28-17-16(27)15(26)14(25)12(8-23)29-17/h1-5,12,14-17,22-23,25-27H,6-8H2,(H,18,24)/t12-,14+,15+,16-,17-/m1/s1
Standard InChI Key: GGAVRUPUSWDSSV-UVLCOCDESA-N
Associated Targets(non-human)
PA-I galactophilic lectin 65 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: 410.38 | Molecular Weight (Monoisotopic): 410.1438 | AlogP: -2.41 | #Rotatable Bonds: 7 |
| Polar Surface Area: 179.42 | Molecular Species: NEUTRAL | HBA: 11 | HBD: 6 |
| #RO5 Violations: 2 | HBA (Lipinski): 12 | HBD (Lipinski): 6 | #RO5 Violations (Lipinski): 2 |
| CX Acidic pKa: 12.18 | CX Basic pKa: | CX LogP: -2.32 | CX LogD: -2.33 |
| Aromatic Rings: 2 | Heavy Atoms: 29 | QED Weighted: 0.29 | Np Likeness Score: -0.15 |
References
| 1. Singh K, Kulkarni SS.. (2022) Small Carbohydrate Derivatives as Potent Antibiofilm Agents., 65 (13.0): [PMID:35777073] [10.1021/acs.jmedchem.1c01039] |
| 2. Wagner S, Sommer R, Hinsberger S, Lu C, Hartmann RW, Empting M, Titz A.. (2016) Novel Strategies for the Treatment of Pseudomonas aeruginosa Infections., 59 (13): [PMID:26804741] [10.1021/acs.jmedchem.5b01698] |
Source
Source(1):