ID: ALA5275480
Chembl Id: CHEMBL5275480
Max Phase: Preclinical
Molecular Formula: C17H23NO5
Molecular Weight: 321.37
Associated Items:
Canonical SMILES: CCOC(=O)Cc1ccc(OCC(=O)N2CCCC2)c(OC)c1
Standard InChI: InChI=1S/C17H23NO5/c1-3-22-17(20)11-13-6-7-14(15(10-13)21-2)23-12-16(19)18-8-4-5-9-18/h6-7,10H,3-5,8-9,11-12H2,1-2H3
Standard InChI Key: DTSQFGVHMVYFHU-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: | 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: 321.37 | Molecular Weight (Monoisotopic): 321.1576 | AlogP: 1.80 | #Rotatable Bonds: 7 |
| Polar Surface Area: 65.07 | Molecular Species: NEUTRAL | HBA: 5 | HBD: 0 |
| #RO5 Violations: 0 | HBA (Lipinski): 6 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: | CX LogP: 1.32 | CX LogD: 1.32 |
| Aromatic Rings: 1 | Heavy Atoms: 23 | QED Weighted: 0.72 | Np Likeness Score: -0.92 |
| 1. Zhu J, Xiao X, Qin H, Luo Z, Chen Y, Huang C, Jiang X, Liu S, Zhuang T, Zhang G.. (2023) Design, synthesis and evaluation of heterocyclic 2-phenylacetate derivatives as water-soluble rapid recovery hypnotics., 82 [PMID:36736494] [10.1016/j.bmcl.2023.129165] |
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