ID: ALA5272365
Chembl Id: CHEMBL5272365
Max Phase: Preclinical
Molecular Formula: C15H20O4
Molecular Weight: 264.32
Associated Items:
Canonical SMILES: CCCC(=O)OCOC(=O)CCCc1ccccc1
Standard InChI: InChI=1S/C15H20O4/c1-2-7-14(16)18-12-19-15(17)11-6-10-13-8-4-3-5-9-13/h3-5,8-9H,2,6-7,10-12H2,1H3
Standard InChI Key: IXDLWFQZQQBARS-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: 264.32 | Molecular Weight (Monoisotopic): 264.1362 | AlogP: 2.85 | #Rotatable Bonds: 8 |
| Polar Surface Area: 52.60 | Molecular Species: ┄ | HBA: 4 | HBD: ┄ |
| #RO5 Violations: ┄ | HBA (Lipinski): 4 | HBD (Lipinski): ┄ | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: ┄ | CX Basic pKa: ┄ | CX LogP: 3.65 | CX LogD: 3.65 |
| Aromatic Rings: 1 | Heavy Atoms: 19 | QED Weighted: 0.53 | Np Likeness Score: 0.14 |
| 1. Fan W, Zhang L, Jiang Q, Song W, Yan F, Zhang L.. (2020) Histone deacetylase inhibitor based prodrugs., 203 [PMID:32679451] [10.1016/j.ejmech.2020.112628] |
Source(1):
