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ID: ALA1812114
Max Phase: Preclinical
Molecular Formula: C16H29NO4
Molecular Weight: 299.41
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CCCCCCCCCC(=O)CC(=O)NCC(=O)OCC
Standard InChI: InChI=1S/C16H29NO4/c1-3-5-6-7-8-9-10-11-14(18)12-15(19)17-13-16(20)21-4-2/h3-13H2,1-2H3,(H,17,19)
Standard InChI Key: XIHOIGVOPPMEJL-UHFFFAOYSA-N
Associated Targets(non-human)
Transcriptional activator protein lasR 432 Activities
Transcriptional activator protein luxR 400 Activities
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Transcriptional activator protein traR 147 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: 299.41 | Molecular Weight (Monoisotopic): 299.2097 | AlogP: 2.77 | #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: 10.63 | CX Basic pKa: | CX LogP: 3.21 | CX LogD: 3.21 |
| Aromatic Rings: 0 | Heavy Atoms: 21 | QED Weighted: 0.32 | Np Likeness Score: 0.01 |
References
| 1. McInnis CE, Blackwell HE.. (2011) Design, synthesis, and biological evaluation of abiotic, non-lactone modulators of LuxR-type quorum sensing., 19 (16): [PMID:21798749] [10.1016/j.bmc.2011.06.072] |
Source
Source(1):