| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA5268662
Max Phase: Preclinical
Molecular Formula: C25H47NO11
Molecular Weight: 537.65
Associated Items:
Representations
Canonical SMILES: CCCCCCCCO[C@@H]1O[C@H](CO)[C@H](O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2NC(C)=O)[C@H](O)[C@H]1OCCC
Standard InChI: InChI=1S/C25H47NO11/c1-4-6-7-8-9-10-12-34-25-23(33-11-5-2)21(32)22(17(14-28)36-25)37-24-18(26-15(3)29)20(31)19(30)16(13-27)35-24/h16-25,27-28,30-32H,4-14H2,1-3H3,(H,26,29)/t16-,17-,18-,19+,20-,21+,22+,23-,24+,25-/m1/s1
Standard InChI Key: FDLNDGAESFAFSN-VHXCQGPPSA-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: 537.65 | Molecular Weight (Monoisotopic): 537.3149 | AlogP: -0.43 | #Rotatable Bonds: 16 |
| Polar Surface Area: 176.40 | Molecular Species: NEUTRAL | HBA: 11 | HBD: 6 |
| #RO5 Violations: 3 | HBA (Lipinski): 12 | HBD (Lipinski): 6 | #RO5 Violations (Lipinski): 3 |
| CX Acidic pKa: 12.08 | CX Basic pKa: | CX LogP: 0.28 | CX LogD: 0.28 |
| Aromatic Rings: 0 | Heavy Atoms: 37 | QED Weighted: 0.14 | Np Likeness Score: 1.27 |
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):