ID: ALA5273348
Chembl Id: CHEMBL5273348
Max Phase: Preclinical
Molecular Formula: C18H25NO5
Molecular Weight: 335.40
Associated Items:
Canonical SMILES: CCCOC(=O)Cc1ccc(OCC(=O)N2CCCC2)c(OC)c1
Standard InChI: InChI=1S/C18H25NO5/c1-3-10-23-18(21)12-14-6-7-15(16(11-14)22-2)24-13-17(20)19-8-4-5-9-19/h6-7,11H,3-5,8-10,12-13H2,1-2H3
Standard InChI Key: DEQMBSUYLFFGKC-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 |
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| Molecular Weight: 335.40 | Molecular Weight (Monoisotopic): 335.1733 | AlogP: 2.19 | #Rotatable Bonds: 8 |
| 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: 1.85 | CX LogD: 1.85 |
| Aromatic Rings: 1 | Heavy Atoms: 24 | QED Weighted: 0.68 | Np Likeness Score: -0.88 |
| 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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