ID: ALA4287516
Chembl Id: CHEMBL4287516
PubChem CID: 145991831
Max Phase: Preclinical
Molecular Formula: C16H29NO4
Molecular Weight: 299.41
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: CCCCCCCCCC(=O)CC(=O)N[C@H]1CCO[C@@H]1O
Standard InChI: InChI=1S/C16H29NO4/c1-2-3-4-5-6-7-8-9-13(18)12-15(19)17-14-10-11-21-16(14)20/h14,16,20H,2-12H2,1H3,(H,17,19)/t14-,16-/m0/s1
Standard InChI Key: CLIMEHIIZIRVQC-HOCLYGCPSA-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: 299.41 | Molecular Weight (Monoisotopic): 299.2097 | AlogP: 2.31 | #Rotatable Bonds: 11 |
| Polar Surface Area: 75.63 | Molecular Species: NEUTRAL | HBA: 4 | HBD: 2 |
| #RO5 Violations: ┄ | HBA (Lipinski): 5 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: 10.35 | CX Basic pKa: ┄ | CX LogP: 2.76 | CX LogD: 2.76 |
| Aromatic Rings: ┄ | Heavy Atoms: 21 | QED Weighted: 0.45 | Np Likeness Score: 0.89 |
| 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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