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ID: ALA2426734
Max Phase: Preclinical
Molecular Formula: C14H20O5
Molecular Weight: 268.31
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CCCCC[C@@H](C#CC(=O)OC)O/C=C/C(=O)OC
Standard InChI: InChI=1S/C14H20O5/c1-4-5-6-7-12(8-9-13(15)17-2)19-11-10-14(16)18-3/h10-12H,4-7H2,1-3H3/b11-10+/t12-/m0/s1
Standard InChI Key: LPEWIYOOYMXULY-IIANPFDCSA-N
Associated Targets(Human)
WiDr 1835 Activities
SW1573 1008 Activities
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HeLa 62764 Activities
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HBL-100 746 Activities
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Molecule Features
| Natural Product: No | Oral: No | Chemical Probe: No | Parenteral: No |
| Molecule Type: Small molecule | Topical: No | First In Class: No | Black Box: No |
| Chirality: No | Availability: No | Prodrug: No |
Drug Indications
| MESH ID | MESH Heading | EFO IDs | EFO Terms | Max Phase for Indication | References |
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Mechanisms of Action
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
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Properties
| Molecular Weight: 268.31 | Molecular Weight (Monoisotopic): 268.1311 | AlogP: 1.81 | #Rotatable Bonds: 7 |
| Polar Surface Area: 61.83 | Molecular Species: NEUTRAL | HBA: 5 | HBD: 0 |
| #RO5 Violations: 0 | HBA (Lipinski): 5 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: | CX LogP: 3.34 | CX LogD: 3.34 |
| Aromatic Rings: 0 | Heavy Atoms: 19 | QED Weighted: 0.18 | Np Likeness Score: 1.05 |
References
| 1. Silveira-Dorta G, Sousa IJ, Ríos-Luci C, Martín VS, Fernandes MX, Padrón JM.. (2013) Molecular docking studies of the interaction between propargylic enol ethers and human DNA topoisomerase IIα., 23 (19): [PMID:23953196] [10.1016/j.bmcl.2013.07.055] |
Source
Source(1):