| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA1099054
Max Phase: Preclinical
Molecular Formula: C10H12O5
Molecular Weight: 212.20
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CCOC(=O)C#CCO/C=C/C(=O)OC
Standard InChI: InChI=1S/C10H12O5/c1-3-15-10(12)5-4-7-14-8-6-9(11)13-2/h6,8H,3,7H2,1-2H3/b8-6+
Standard InChI Key: RTBFZMUHSUMTDJ-SOFGYWHQSA-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 |
|---|
Properties
| Molecular Weight: 212.20 | Molecular Weight (Monoisotopic): 212.0685 | AlogP: 0.26 | #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: 1.43 | CX LogD: 1.43 |
| Aromatic Rings: 0 | Heavy Atoms: 15 | QED Weighted: 0.17 | Np Likeness Score: 0.53 |
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):