ID: ALA5274864
Chembl Id: CHEMBL5274864
Max Phase: Preclinical
Molecular Formula: C17H24N2O5
Molecular Weight: 336.39
Associated Items:
Canonical SMILES: CCOC(=O)Cc1ccc(OCC(=O)N2CCNCC2)c(OC)c1
Standard InChI: InChI=1S/C17H24N2O5/c1-3-23-17(21)11-13-4-5-14(15(10-13)22-2)24-12-16(20)19-8-6-18-7-9-19/h4-5,10,18H,3,6-9,11-12H2,1-2H3
Standard InChI Key: HJAHIQSIWIJTME-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 |
|---|
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
|---|
| Molecular Weight: 336.39 | Molecular Weight (Monoisotopic): 336.1685 | AlogP: 0.61 | #Rotatable Bonds: 7 |
| Polar Surface Area: 77.10 | Molecular Species: NEUTRAL | HBA: 6 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 7 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 7.82 | CX LogP: 0.38 | CX LogD: -0.18 |
| Aromatic Rings: 1 | Heavy Atoms: 24 | QED Weighted: 0.74 | Np Likeness Score: -0.87 |
| 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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