ID: ALA4518045
Chembl Id: CHEMBL4518045
Cas Number: 1612778-87-6
PubChem CID: 71627415
Max Phase: Preclinical
Molecular Formula: C17H24ClN3O
Molecular Weight: 321.85
Molecule Type: Unknown
Associated Items:
Canonical SMILES: CCCCCCCCCc1nc2cc(Cl)ccc2c(=O)n1N
Standard InChI: InChI=1S/C17H24ClN3O/c1-2-3-4-5-6-7-8-9-16-20-15-12-13(18)10-11-14(15)17(22)21(16)19/h10-12H,2-9,19H2,1H3
Standard InChI Key: PLTFJOYTWYIUIG-UHFFFAOYSA-N
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
| 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 |
| MESH ID | MESH Heading | EFO IDs | EFO Terms | Max Phase for Indication | References |
|---|
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
|---|
| Molecular Weight: 321.85 | Molecular Weight (Monoisotopic): 321.1608 | AlogP: 4.06 | #Rotatable Bonds: 8 |
| Polar Surface Area: 60.91 | Molecular Species: NEUTRAL | HBA: 4 | HBD: 1 |
| #RO5 Violations: ┄ | HBA (Lipinski): 4 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: ┄ | CX Basic pKa: 4.43 | CX LogP: 4.89 | CX LogD: 4.89 |
| Aromatic Rings: 2 | Heavy Atoms: 22 | QED Weighted: 0.59 | Np Likeness Score: -0.99 |
| 1. Soheili V, Tajani AS, Ghodsi R, Bazzaz BSF.. (2019) Anti-PqsR compounds as next-generation antibacterial agents against Pseudomonas aeruginosa: A review., 172 [PMID:30939351] [10.1016/j.ejmech.2019.03.049] |
| 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] |
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