| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4587299
Max Phase: Preclinical
Molecular Formula: C22H32N4O8
Molecular Weight: 480.52
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: O=C(CCCCCn1cc(CO[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]2O)nn1)NOCc1ccccc1
Standard InChI: InChI=1S/C22H32N4O8/c27-12-17-19(29)20(30)21(31)22(34-17)32-14-16-11-26(25-23-16)10-6-2-5-9-18(28)24-33-13-15-7-3-1-4-8-15/h1,3-4,7-8,11,17,19-22,27,29-31H,2,5-6,9-10,12-14H2,(H,24,28)/t17-,19-,20+,21+,22+/m1/s1
Standard InChI Key: QDVPXAYUKOMLBY-ICGSVKGVSA-N
Associated Targets(non-human)
Fucose-binding lectin PA-IIL 188 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: 480.52 | Molecular Weight (Monoisotopic): 480.2220 | AlogP: -0.60 | #Rotatable Bonds: 13 |
| Polar Surface Area: 168.42 | Molecular Species: NEUTRAL | HBA: 11 | HBD: 5 |
| #RO5 Violations: 1 | HBA (Lipinski): 12 | HBD (Lipinski): 5 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: 8.31 | CX Basic pKa: | CX LogP: -0.25 | CX LogD: -0.30 |
| Aromatic Rings: 2 | Heavy Atoms: 34 | QED Weighted: 0.18 | Np Likeness Score: -0.05 |
References
| 1. Taouai M, Chakroun K, Sommer R, Michaud G, Giacalone D, Ben Maaouia MA, Vallin-Butruille A, Mathiron D, Abidi R, Darbre T, Cragg PJ, Mullié C, Reymond JL, O'Toole GA, Benazza M.. (2019) Glycocluster Tetrahydroxamic Acids Exhibiting Unprecedented Inhibition of Pseudomonas aeruginosa Biofilms., 62 (17): [PMID:31449405] [10.1021/acs.jmedchem.9b00481] |
Source
Source(1):