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ID: ALA259441
Max Phase: Preclinical
Molecular Formula: C18H17NO3
Molecular Weight: 295.34
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: O=C(Cc1ccc(-c2ccccc2)cc1)N[C@H]1CCOC1=O
Standard InChI: InChI=1S/C18H17NO3/c20-17(19-16-10-11-22-18(16)21)12-13-6-8-15(9-7-13)14-4-2-1-3-5-14/h1-9,16H,10-12H2,(H,19,20)/t16-/m0/s1
Standard InChI Key: NRIAMXCZWQOQQD-INIZCTEOSA-N
Associated Targets(non-human)
PhzR 76 Activities
Transcriptional activator protein lasR 432 Activities
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Transcriptional activator protein luxR 400 Activities
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Transcriptional activator protein luxR 62 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: 295.34 | Molecular Weight (Monoisotopic): 295.1208 | AlogP: 2.33 | #Rotatable Bonds: 4 |
| 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: 12.50 | CX Basic pKa: | CX LogP: 2.40 | CX LogD: 2.40 |
| Aromatic Rings: 2 | Heavy Atoms: 22 | QED Weighted: 0.88 | Np Likeness Score: -0.48 |
References
| 1. Mattmann ME, Geske GD, Worzalla GA, Chandler JR, Sappington KJ, Greenberg EP, Blackwell HE.. (2008) Synthetic ligands that activate and inhibit a quorum-sensing regulator in Pseudomonas aeruginosa., 18 (10): [PMID:18083553] [10.1016/j.bmcl.2007.11.095] |
| 2. Chbib C.. (2020) Impact of the structure-activity relationship of AHL analogues on quorum sensing in Gram-negative bacteria., 28 (3): [PMID:31918952] [10.1016/j.bmc.2019.115282] |
| 3. Ampomah-Wireko M, Luo C, Cao Y, Wang H, Nininahazwe L, Wu C.. (2021) Chemical probe of AHL modulators on quorum sensing in Gram-Negative Bacteria and as antiproliferative agents: A review., 226 [PMID:34626877] [10.1016/j.ejmech.2021.113864] |
Source
Source(1):