| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA5277438
Max Phase: Preclinical
Molecular Formula: C18H28N4O11
Molecular Weight: 476.44
Associated Items:
Representations
Canonical SMILES: COC(=O)c1cn([C@@H]2O[C@H](CO)[C@@H](O[C@@H]3O[C@@H](C)[C@@H](O)[C@@H](O)[C@@H]3O)[C@H](O)[C@H]2NC(C)=O)nn1
Standard InChI: InChI=1S/C18H28N4O11/c1-6-11(25)13(27)14(28)18(31-6)33-15-9(5-23)32-16(10(12(15)26)19-7(2)24)22-4-8(20-21-22)17(29)30-3/h4,6,9-16,18,23,25-28H,5H2,1-3H3,(H,19,24)/t6-,9+,10+,11+,12+,13+,14-,15+,16+,18-/m0/s1
Standard InChI Key: MYJFACADUYAGDP-VOYCPIQVSA-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: 476.44 | Molecular Weight (Monoisotopic): 476.1755 | AlogP: -3.97 | #Rotatable Bonds: 6 |
| Polar Surface Area: 214.95 | Molecular Species: NEUTRAL | HBA: 14 | HBD: 6 |
| #RO5 Violations: 2 | HBA (Lipinski): 15 | HBD (Lipinski): 6 | #RO5 Violations (Lipinski): 2 |
| CX Acidic pKa: 11.84 | CX Basic pKa: | CX LogP: -3.22 | CX LogD: -3.22 |
| Aromatic Rings: 1 | Heavy Atoms: 33 | QED Weighted: 0.22 | Np Likeness Score: 0.91 |
References
| 1. 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):