ID: ALA5270790
Chembl Id: CHEMBL5270790
Max Phase: Preclinical
Molecular Formula: C24H36N2O7
Molecular Weight: 464.56
Associated Items:
Canonical SMILES: CCOc1cc(CC(=O)OC(C)C)ccc1OCC(=O)N1CCN(C(=O)OC(C)(C)C)CC1
Standard InChI: InChI=1S/C24H36N2O7/c1-7-30-20-14-18(15-22(28)32-17(2)3)8-9-19(20)31-16-21(27)25-10-12-26(13-11-25)23(29)33-24(4,5)6/h8-9,14,17H,7,10-13,15-16H2,1-6H3
Standard InChI Key: RGOTUXXVGASSKU-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: 464.56 | Molecular Weight (Monoisotopic): 464.2523 | AlogP: 3.04 | #Rotatable Bonds: 8 |
| Polar Surface Area: 94.61 | Molecular Species: NEUTRAL | HBA: 7 | HBD: 0 |
| #RO5 Violations: 0 | HBA (Lipinski): 9 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: | CX LogP: 2.44 | CX LogD: 2.44 |
| Aromatic Rings: 1 | Heavy Atoms: 33 | QED Weighted: 0.55 | Np Likeness Score: -1.08 |
| 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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