| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA5285201
Max Phase: Preclinical
Molecular Formula: C18H14N2O3
Molecular Weight: 306.32
Associated Items:
Representations
Canonical SMILES: O=C(Nc1ccc(O)c(=O)cc1)Nc1cccc2ccccc12
Standard InChI: InChI=1S/C18H14N2O3/c21-16-10-8-13(9-11-17(16)22)19-18(23)20-15-7-3-5-12-4-1-2-6-14(12)15/h1-11H,(H,21,22)(H2,19,20,23)
Standard InChI Key: RSSDVRJWSPNWRU-UHFFFAOYSA-N
Associated Targets(non-human)
Pseudolysin 353 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: 306.32 | Molecular Weight (Monoisotopic): 306.1004 | AlogP: 3.55 | #Rotatable Bonds: 2 |
| Polar Surface Area: 78.43 | Molecular Species: NEUTRAL | HBA: 3 | HBD: 3 |
| #RO5 Violations: 0 | HBA (Lipinski): 5 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 10.80 | CX Basic pKa: | CX LogP: 2.77 | CX LogD: 2.77 |
| Aromatic Rings: 3 | Heavy Atoms: 23 | QED Weighted: 0.68 | Np Likeness Score: -0.82 |
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):