ID: ALA208383
Chembl Id: CHEMBL208383
PubChem CID: 24898468
Max Phase: Preclinical
Molecular Formula: C16H27NO4
Molecular Weight: 297.40
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: CCCCCCCCCC(=O)CC(=O)N[C@@H]1CCOC1=O
Standard InChI: InChI=1S/C16H27NO4/c1-2-3-4-5-6-7-8-9-13(18)12-15(19)17-14-10-11-21-16(14)20/h14H,2-12H2,1H3,(H,17,19)/t14-/m1/s1
Standard InChI Key: PHSRRHGYXQCRPU-CQSZACIVSA-N
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| Natural Product: Yes | 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 |
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| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
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| Molecular Weight: 297.40 | Molecular Weight (Monoisotopic): 297.1940 | AlogP: 2.52 | #Rotatable Bonds: 11 |
| Polar Surface Area: 72.47 | Molecular Species: NEUTRAL | HBA: 4 | HBD: 1 |
| #RO5 Violations: ┄ | HBA (Lipinski): 5 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: 10.40 | CX Basic pKa: ┄ | CX LogP: 2.95 | CX LogD: 2.95 |
| Aromatic Rings: ┄ | Heavy Atoms: 21 | QED Weighted: 0.36 | Np Likeness Score: 0.46 |
| 1. Horikawa M, Tateda K, Tuzuki E, Ishii Y, Ueda C, Takabatake T, Miyairi S, Yamaguchi K, Ishiguro M.. (2006) Synthesis of Pseudomonas quorum-sensing autoinducer analogs and structural entities required for induction of apoptosis in macrophages., 16 (8): [PMID:16460931] [10.1016/j.bmcl.2006.01.054] |
| 2. Murray EJ, Crowley RC, Truman A, Clarke SR, Cottam JA, Jadhav GP, Steele VR, O'Shea P, Lindholm C, Cockayne A, Chhabra SR, Chan WC, Williams P.. (2014) Targeting Staphylococcus aureus quorum sensing with nonpeptidic small molecule inhibitors., 57 (6): [PMID:24592914] [10.1021/jm500215s] |
| 3. 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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