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ID: ALA2063573
Max Phase: Preclinical
Molecular Formula: C14H15N3O2
Molecular Weight: 257.29
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: O=C1OCCC1n1cc(CCc2ccccc2)nn1
Standard InChI: InChI=1S/C14H15N3O2/c18-14-13(8-9-19-14)17-10-12(15-16-17)7-6-11-4-2-1-3-5-11/h1-5,10,13H,6-9H2
Standard InChI Key: OFQFFVWZSBIRNS-UHFFFAOYSA-N
Associated Targets(Human)
MRC5 9203 Activities
Associated Targets(non-human)
Escherichia coli 133304 Activities
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Burkholderia cenocepacia 164 Activities
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Pseudomonas aeruginosa 123386 Activities
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Transcriptional activator protein luxR 400 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
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Properties
| Molecular Weight: 257.29 | Molecular Weight (Monoisotopic): 257.1164 | AlogP: 1.55 | #Rotatable Bonds: 4 |
| Polar Surface Area: 57.01 | Molecular Species: NEUTRAL | HBA: 5 | HBD: 0 |
| #RO5 Violations: 0 | HBA (Lipinski): 5 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 0.51 | CX LogP: 2.15 | CX LogD: 2.15 |
| Aromatic Rings: 2 | Heavy Atoms: 19 | QED Weighted: 0.78 | Np Likeness Score: -0.70 |
References
| 1. Brackman G, Risseeuw M, Celen S, Cos P, Maes L, Nelis HJ, Van Calenbergh S, Coenye T.. (2012) Synthesis and evaluation of the quorum sensing inhibitory effect of substituted triazolyldihydrofuranones., 20 (15): [PMID:22748377] [10.1016/j.bmc.2012.06.009] |
Source
Source(1):