ID: ALA5291457
Chembl Id: CHEMBL5291457
Max Phase: Preclinical
Molecular Formula: C10H15NO3
Molecular Weight: 197.23
Associated Items:
Canonical SMILES: O=C(CC1CCC1)N[C@H]1CCOC1=O
Standard InChI: InChI=1S/C10H15NO3/c12-9(6-7-2-1-3-7)11-8-4-5-14-10(8)13/h7-8H,1-6H2,(H,11,12)/t8-/m0/s1
Standard InChI Key: XHRFLVZFHISCCX-QMMMGPOBSA-N
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
| Natural Product: No | Oral: No | Chemical Probe: No | Parenteral: No |
| Molecule Type: | 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 |
|---|
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
|---|
| Molecular Weight: 197.23 | Molecular Weight (Monoisotopic): 197.1052 | AlogP: 0.61 | #Rotatable Bonds: 3 |
| Polar Surface Area: 55.40 | Molecular Species: NEUTRAL | HBA: 3 | HBD: 1 |
| #RO5 Violations: ┄ | HBA (Lipinski): 4 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: 12.40 | CX Basic pKa: ┄ | CX LogP: 0.33 | CX LogD: 0.33 |
| Aromatic Rings: ┄ | Heavy Atoms: 14 | QED Weighted: 0.67 | Np Likeness Score: -0.48 |
| 1. 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] |
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