| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA1096695
Max Phase: Preclinical
Molecular Formula: C18H26O5
Molecular Weight: 322.40
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: COC(=O)C#CC(C[C@@H](C)CCC=C(C)C)O/C=C/C(=O)OC
Standard InChI: InChI=1S/C18H26O5/c1-14(2)7-6-8-15(3)13-16(9-10-17(19)21-4)23-12-11-18(20)22-5/h7,11-12,15-16H,6,8,13H2,1-5H3/b12-11+/t15-,16?/m0/s1
Standard InChI Key: GVTDFVUSRCCIDC-XCSCUOHVSA-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: 322.40 | Molecular Weight (Monoisotopic): 322.1780 | AlogP: 3.01 | #Rotatable Bonds: 8 |
| 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: 4.40 | CX LogD: 4.40 |
| Aromatic Rings: 0 | Heavy Atoms: 23 | QED Weighted: 0.17 | Np Likeness Score: 1.61 |
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):