| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA1096020
Max Phase: Preclinical
Molecular Formula: C14H20O5
Molecular Weight: 268.31
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CCOC(=O)C#CC(O/C=C/C(=O)OCC)C(C)C
Standard InChI: InChI=1S/C14H20O5/c1-5-17-13(15)8-7-12(11(3)4)19-10-9-14(16)18-6-2/h9-12H,5-6H2,1-4H3/b10-9+
Standard InChI Key: CCMZNXBJVPHWOE-MDZDMXLPSA-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 |
|---|
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: 268.31 | Molecular Weight (Monoisotopic): 268.1311 | AlogP: 1.67 | #Rotatable Bonds: 6 |
| 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: 3.09 | CX LogD: 3.09 |
| Aromatic Rings: 0 | Heavy Atoms: 19 | QED Weighted: 0.24 | Np Likeness Score: 0.57 |
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):