ID: ALA4283085
Chembl Id: CHEMBL4283085
PubChem CID: 60038763
Max Phase: Preclinical
Molecular Formula: C17H29NO3
Molecular Weight: 295.42
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: CCCCCCCCCC(=O)CC(=O)N[C@H]1CCCC1=O
Standard InChI: InChI=1S/C17H29NO3/c1-2-3-4-5-6-7-8-10-14(19)13-17(21)18-15-11-9-12-16(15)20/h15H,2-13H2,1H3,(H,18,21)/t15-/m0/s1
Standard InChI Key: CJBSFABNTFBYMW-HNNXBMFYSA-N
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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| Natural Product: No | Oral: No | Chemical Probe: No | Parenteral: No |
| Molecule Type: Small molecule | 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: 295.42 | Molecular Weight (Monoisotopic): 295.2147 | AlogP: 3.32 | #Rotatable Bonds: 11 |
| Polar Surface Area: 63.24 | Molecular Species: NEUTRAL | HBA: 3 | HBD: 1 |
| #RO5 Violations: ┄ | HBA (Lipinski): 4 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: 10.44 | CX Basic pKa: ┄ | CX LogP: 3.92 | CX LogD: 3.92 |
| Aromatic Rings: ┄ | Heavy Atoms: 21 | QED Weighted: 0.47 | Np Likeness Score: 0.40 |
| 1. Boursier ME, Manson DE, Combs JB, Blackwell HE.. (2018) A comparative study of non-native N-acyl l-homoserine lactone analogs in two Pseudomonas aeruginosa quorum sensing receptors that share a common native ligand yet inversely regulate virulence., 26 (19): [PMID:29793752] [10.1016/j.bmc.2018.05.018] |
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