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ID: ALA459085
Max Phase: Preclinical
Molecular Formula: C13H12N2O3
Molecular Weight: 244.25
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: N#Cc1cccc(CC(=O)N[C@H]2CCOC2=O)c1
Standard InChI: InChI=1S/C13H12N2O3/c14-8-10-3-1-2-9(6-10)7-12(16)15-11-4-5-18-13(11)17/h1-3,6,11H,4-5,7H2,(H,15,16)/t11-/m0/s1
Standard InChI Key: WEDPWEWPEKUDPW-NSHDSACASA-N
Associated Targets(non-human)
Transcriptional activator protein traR 147 Activities
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: 244.25 | Molecular Weight (Monoisotopic): 244.0848 | AlogP: 0.53 | #Rotatable Bonds: 3 |
| Polar Surface Area: 79.19 | Molecular Species: NEUTRAL | HBA: 4 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 5 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 11.62 | CX Basic pKa: | CX LogP: 0.61 | CX LogD: 0.61 |
| Aromatic Rings: 1 | Heavy Atoms: 18 | QED Weighted: 0.79 | Np Likeness Score: -1.17 |
References
| 1. Geske GD, Mattmann ME, Blackwell HE.. (2008) Evaluation of a focused library of N-aryl L-homoserine lactones reveals a new set of potent quorum sensing modulators., 18 (22): [PMID:18760602] [10.1016/j.bmcl.2008.07.089] |
Source
Source(1):