| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA473593
Max Phase: Preclinical
Molecular Formula: C16H21NO3
Molecular Weight: 275.35
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: O=C(CCCCCc1ccccc1)N[C@H]1CCOC1=O
Standard InChI: InChI=1S/C16H21NO3/c18-15(17-14-11-12-20-16(14)19)10-6-2-5-9-13-7-3-1-4-8-13/h1,3-4,7-8,14H,2,5-6,9-12H2,(H,17,18)/t14-/m0/s1
Standard InChI Key: LAFPUTFLRIMXEA-AWEZNQCLSA-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 |
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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: 275.35 | Molecular Weight (Monoisotopic): 275.1521 | AlogP: 2.22 | #Rotatable Bonds: 7 |
| 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: 12.61 | CX Basic pKa: | CX LogP: 2.53 | CX LogD: 2.53 |
| Aromatic Rings: 1 | Heavy Atoms: 20 | QED Weighted: 0.61 | Np Likeness Score: -0.18 |
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):