| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA594035
Max Phase: Preclinical
Molecular Formula: C21H26O5
Molecular Weight: 358.43
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: COc1cc(OC)c(C(C)(C)C)c2c1C(=O)C1=C(C[C@H](C)O[C@@H]1C)C2=O
Standard InChI: InChI=1S/C21H26O5/c1-10-8-12-15(11(2)26-10)20(23)16-13(24-6)9-14(25-7)18(21(3,4)5)17(16)19(12)22/h9-11H,8H2,1-7H3/t10-,11+/m0/s1
Standard InChI Key: HUKQPYRBQFPSPL-WDEREUQCSA-N
Associated Targets(Human)
TOP2A Tclin DNA topoisomerase II alpha (6317 Activities)
Associated Targets(non-human)
Type-2 restriction enzyme XhoI (19 Activities)
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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Saccharomyces cerevisiae (19171 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: 358.43 | Molecular Weight (Monoisotopic): 358.1780 | AlogP: 3.87 | #Rotatable Bonds: 2 |
| 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: 1 | Heavy Atoms: 26 | QED Weighted: 0.80 | Np Likeness Score: 1.32 |
References
| 1. Sperry J, Lorenzo-Castrillejo I, Brimble MA, Machín F.. (2009) Pyranonaphthoquinone derivatives of eleutherin, ventiloquinone L, thysanone and nanaomycin A possessing a diverse topoisomerase II inhibition and cytotoxicity spectrum., 17 (20): [PMID:19783445] [10.1016/j.bmc.2009.08.064] |
Source
Source(1):