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ID: ALA473596
Max Phase: Preclinical
Molecular Formula: C17H23NO3
Molecular Weight: 289.37
Molecule Type: Small molecule
Associated Items:
Representations
Synonyms (1): 7-phenylheptanoyi-L-HSL
Synonyms from Alternative Forms(1):
Canonical SMILES: O=C(CCCCCCc1ccccc1)N[C@H]1CCOC1=O
Standard InChI: InChI=1S/C17H23NO3/c19-16(18-15-12-13-21-17(15)20)11-7-2-1-4-8-14-9-5-3-6-10-14/h3,5-6,9-10,15H,1-2,4,7-8,11-13H2,(H,18,19)/t15-/m0/s1
Standard InChI Key: XBASIAYDUDISLY-HNNXBMFYSA-N
Associated Targets(Human)
NCI-H630 194 Activities
PC-3 62116 Activities
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Molecule Features
| 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 |
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: 289.37 | Molecular Weight (Monoisotopic): 289.1678 | AlogP: 2.61 | #Rotatable Bonds: 8 |
| Polar Surface Area: 55.40 | Molecular Species: NEUTRAL | HBA: 3 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 4 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 12.56 | CX Basic pKa: | CX LogP: 2.97 | CX LogD: 2.97 |
| Aromatic Rings: 1 | Heavy Atoms: 21 | QED Weighted: 0.59 | Np Likeness Score: -0.17 |
References
| 1. Oliver CM, Schaefer AL, Greenberg EP, Sufrin JR.. (2009) Microwave synthesis and evaluation of phenacylhomoserine lactones as anticancer compounds that minimally activate quorum sensing pathways in Pseudomonas aeruginosa., 52 (6): [PMID:19260689] [10.1021/jm8015377] |
Source
Source(1):