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ID: ALA473573
Max Phase: Preclinical
Molecular Formula: C12H13NO3
Molecular Weight: 219.24
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: O=C(Cc1ccccc1)N[C@H]1CCOC1=O
Standard InChI: InChI=1S/C12H13NO3/c14-11(8-9-4-2-1-3-5-9)13-10-6-7-16-12(10)15/h1-5,10H,6-8H2,(H,13,14)/t10-/m0/s1
Standard InChI Key: YJTHUPUWKQRCLF-JTQLQIEISA-N
Associated Targets(Human)
NCI-H630 194 Activities
PC-3 62116 Activities
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Associated Targets(non-human)
Transcriptional activator protein luxR 62 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: 219.24 | Molecular Weight (Monoisotopic): 219.0895 | AlogP: 0.66 | #Rotatable Bonds: 3 |
| 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: 12.31 | CX Basic pKa: | CX LogP: 0.75 | CX LogD: 0.75 |
| Aromatic Rings: 1 | Heavy Atoms: 16 | QED Weighted: 0.76 | Np Likeness Score: -0.54 |
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. Ampomah-Wireko M, Luo C, Cao Y, Wang H, Nininahazwe L, Wu C.. (2021) Chemical probe of AHL modulators on quorum sensing in Gram-Negative Bacteria and as antiproliferative agents: A review., 226 [PMID:34626877] [10.1016/j.ejmech.2021.113864] |
Source
Source(1):