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ID: ALA474581
Max Phase: Preclinical
Molecular Formula: C22H33NO3
Molecular Weight: 359.51
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: O=C(CCCCCCCCCCCc1ccccc1)N[C@H]1CCOC1=O
Standard InChI: InChI=1S/C22H33NO3/c24-21(23-20-17-18-26-22(20)25)16-12-7-5-3-1-2-4-6-9-13-19-14-10-8-11-15-19/h8,10-11,14-15,20H,1-7,9,12-13,16-18H2,(H,23,24)/t20-/m0/s1
Standard InChI Key: BGOVUZZHXJQMFB-FQEVSTJZSA-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 |
|---|
Mechanisms of Action
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
|---|
Properties
| Molecular Weight: 359.51 | Molecular Weight (Monoisotopic): 359.2460 | AlogP: 4.56 | #Rotatable Bonds: 13 |
| 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: 5.20 | CX LogD: 5.20 |
| Aromatic Rings: 1 | Heavy Atoms: 26 | QED Weighted: 0.41 | Np Likeness Score: -0.14 |
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. Lowery CA, Salzameda NT, Sawada D, Kaufmann GF, Janda KD.. (2010) Medicinal chemistry as a conduit for the modulation of quorum sensing., 53 (21): [PMID:20669927] [10.1021/jm901742e] |
Source
Source(1):