ID: ALA4072222
Chembl Id: CHEMBL4072222
PubChem CID: 13624111
Max Phase: Preclinical
Molecular Formula: C12H17NO2
Molecular Weight: 207.27
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: CCCCc1ccc(C(=O)OCC)nc1
Standard InChI: InChI=1S/C12H17NO2/c1-3-5-6-10-7-8-11(13-9-10)12(14)15-4-2/h7-9H,3-6H2,1-2H3
Standard InChI Key: YVILAFHQCCUMNT-UHFFFAOYSA-N
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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| 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 |
| MESH ID | MESH Heading | EFO IDs | EFO Terms | Max Phase for Indication | References |
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| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
|---|
| Molecular Weight: 207.27 | Molecular Weight (Monoisotopic): 207.1259 | AlogP: 2.60 | #Rotatable Bonds: 5 |
| Polar Surface Area: 39.19 | Molecular Species: NEUTRAL | HBA: 3 | HBD: ┄ |
| #RO5 Violations: ┄ | HBA (Lipinski): 3 | HBD (Lipinski): ┄ | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: ┄ | CX Basic pKa: 2.56 | CX LogP: 3.15 | CX LogD: 3.15 |
| Aromatic Rings: 1 | Heavy Atoms: 15 | QED Weighted: 0.70 | Np Likeness Score: -0.65 |
| 1. Tung TT, Jakobsen TH, Dao TT, Fuglsang AT, Givskov M, Christensen SB, Nielsen J.. (2017) Fusaric acid and analogues as Gram-negative bacterial quorum sensing inhibitors., 126 [PMID:28033578] [10.1016/j.ejmech.2016.11.044] |
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