| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA1094781
Max Phase: Preclinical
Molecular Formula: C15H20O5
Molecular Weight: 280.32
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: COC(=O)C#CC(O/C=C/C(=O)OC)C1CCCCC1
Standard InChI: InChI=1S/C15H20O5/c1-18-14(16)9-8-13(12-6-4-3-5-7-12)20-11-10-15(17)19-2/h10-13H,3-7H2,1-2H3/b11-10+
Standard InChI Key: XERRNKYKQXYGNO-ZHACJKMWSA-N
Associated Targets(Human)
SW1573 1008 Activities
HBL-100 746 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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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 |
|---|
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: 280.32 | Molecular Weight (Monoisotopic): 280.1311 | AlogP: 1.81 | #Rotatable Bonds: 4 |
| 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: 3.24 | CX LogD: 3.24 |
| Aromatic Rings: 0 | Heavy Atoms: 20 | QED Weighted: 0.26 | Np Likeness Score: 0.81 |
References
| 1. León LG, Ríos-Luci C, Tejedor D, Pérez-Roth E, Montero JC, Pandiella A, García-Tellado F, Padrón JM.. (2010) Mitotic arrest induced by a novel family of DNA topoisomerase II inhibitors., 53 (9): [PMID:20405921] [10.1021/jm100155y] |
Source
Source(1):