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ID: ALA474580
Max Phase: Preclinical
Molecular Formula: C21H29NO4
Molecular Weight: 359.47
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: O=C(CCCCCCCCc1ccccc1)CC(=O)N[C@H]1CCOC1=O
Standard InChI: InChI=1S/C21H29NO4/c23-18(16-20(24)22-19-14-15-26-21(19)25)13-9-4-2-1-3-6-10-17-11-7-5-8-12-17/h5,7-8,11-12,19H,1-4,6,9-10,13-16H2,(H,22,24)/t19-/m0/s1
Standard InChI Key: JMFMYHVOEXQLCU-IBGZPJMESA-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: 359.47 | Molecular Weight (Monoisotopic): 359.2097 | AlogP: 3.35 | #Rotatable Bonds: 12 |
| 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: 4.09 | CX LogD: 4.09 |
| Aromatic Rings: 1 | Heavy Atoms: 26 | QED Weighted: 0.35 | Np Likeness Score: 0.28 |
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):