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ID: ALA448002
Max Phase: Preclinical
Molecular Formula: C14H17NO3
Molecular Weight: 247.29
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: O=C(CCCc1ccccc1)N[C@H]1CCOC1=O
Standard InChI: InChI=1S/C14H17NO3/c16-13(15-12-9-10-18-14(12)17)8-4-7-11-5-2-1-3-6-11/h1-3,5-6,12H,4,7-10H2,(H,15,16)/t12-/m0/s1
Standard InChI Key: FBUYEVACKSZURO-LBPRGKRZSA-N
Associated Targets(Human)
NCI-H630 194 Activities
PC-3 62116 Activities
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Associated Targets(non-human)
Transcriptional activator protein lasR 432 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 |
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Mechanisms of Action
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
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Properties
| Molecular Weight: 247.29 | Molecular Weight (Monoisotopic): 247.1208 | AlogP: 1.44 | #Rotatable Bonds: 5 |
| 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: 12.52 | CX Basic pKa: | CX LogP: 1.64 | CX LogD: 1.64 |
| Aromatic Rings: 1 | Heavy Atoms: 18 | QED Weighted: 0.80 | Np Likeness Score: -0.39 |
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] |
| 2. Chbib C.. (2020) Impact of the structure-activity relationship of AHL analogues on quorum sensing in Gram-negative bacteria., 28 (3): [PMID:31918952] [10.1016/j.bmc.2019.115282] |
Source
Source(1):