ID: ALA499747
Chembl Id: CHEMBL499747
PubChem CID: 15384158
Max Phase: Preclinical
Molecular Formula: C14H15NO5
Molecular Weight: 277.28
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: O=C(CCc1ccc2c(c1)OCO2)N[C@H]1CCOC1=O
Standard InChI: InChI=1S/C14H15NO5/c16-13(15-10-5-6-18-14(10)17)4-2-9-1-3-11-12(7-9)20-8-19-11/h1,3,7,10H,2,4-6,8H2,(H,15,16)/t10-/m0/s1
Standard InChI Key: CDKJYWYUFZCHBG-JTQLQIEISA-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: 277.28 | Molecular Weight (Monoisotopic): 277.0950 | AlogP: 0.78 | #Rotatable Bonds: 4 |
| Polar Surface Area: 73.86 | Molecular Species: NEUTRAL | HBA: 5 | HBD: 1 |
| #RO5 Violations: ┄ | HBA (Lipinski): 6 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: 11.83 | CX Basic pKa: ┄ | CX LogP: 0.82 | CX LogD: 0.82 |
| Aromatic Rings: 1 | Heavy Atoms: 20 | QED Weighted: 0.82 | Np Likeness Score: -0.22 |
| 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] |
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