| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA473784
Max Phase: Preclinical
Molecular Formula: C22H31NO4
Molecular Weight: 373.49
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: O=C(CCCCCCCCCc1ccccc1)CC(=O)N[C@@H]1CCOC1=O
Standard InChI: InChI=1S/C22H31NO4/c24-19(17-21(25)23-20-15-16-27-22(20)26)14-10-5-3-1-2-4-7-11-18-12-8-6-9-13-18/h6,8-9,12-13,20H,1-5,7,10-11,14-17H2,(H,23,25)/t20-/m1/s1
Standard InChI Key: MZEXWAZDBPUILE-HXUWFJFHSA-N
Associated Targets(Human)
NCI-H630 194 Activities
PC-3 62116 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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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: 373.49 | Molecular Weight (Monoisotopic): 373.2253 | AlogP: 3.74 | #Rotatable Bonds: 13 |
| 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: 4.53 | CX LogD: 4.53 |
| Aromatic Rings: 1 | Heavy Atoms: 27 | QED Weighted: 0.32 | Np Likeness Score: 0.27 |
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):