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ID: ALA473010
Max Phase: Preclinical
Molecular Formula: C23H33NO4
Molecular Weight: 387.52
Molecule Type: Small molecule
Associated Items:
Representations
Synonyms (1): 3-oxo-13-phenyltridecanoyl-L-HSL
Synonyms from Alternative Forms(1):
Canonical SMILES: O=C(CCCCCCCCCCc1ccccc1)CC(=O)N[C@H]1CCOC1=O
Standard InChI: InChI=1S/C23H33NO4/c25-20(18-22(26)24-21-16-17-28-23(21)27)15-11-6-4-2-1-3-5-8-12-19-13-9-7-10-14-19/h7,9-10,13-14,21H,1-6,8,11-12,15-18H2,(H,24,26)/t21-/m0/s1
Standard InChI Key: ALYMHYDVCHESJL-NRFANRHFSA-N
Associated Targets(Human)
NCI-H630 194 Activities
PC-3 62116 Activities
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Associated Targets(non-human)
Pseudomonas aeruginosa 123386 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: 387.52 | Molecular Weight (Monoisotopic): 387.2410 | AlogP: 4.13 | #Rotatable Bonds: 14 |
| Polar Surface Area: 72.47 | Molecular Species: NEUTRAL | HBA: 4 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 5 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 10.37 | CX Basic pKa: | CX LogP: 4.97 | CX LogD: 4.97 |
| Aromatic Rings: 1 | Heavy Atoms: 28 | QED Weighted: 0.30 | Np Likeness Score: 0.26 |
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):