| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA596554
Max Phase: Preclinical
Molecular Formula: C20H24O5
Molecular Weight: 344.41
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CC(C)Oc1cc(OC(C)C)c2c(c1)C(=O)C1=C(CO[C@@H](C)C1)C2=O
Standard InChI: InChI=1S/C20H24O5/c1-10(2)24-13-7-15-18(17(8-13)25-11(3)4)20(22)16-9-23-12(5)6-14(16)19(15)21/h7-8,10-12H,6,9H2,1-5H3/t12-/m0/s1
Standard InChI Key: HOQSXSBWPABEAE-LBPRGKRZSA-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 |
|---|
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: 344.41 | Molecular Weight (Monoisotopic): 344.1624 | AlogP: 3.75 | #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: 2.82 | CX LogD: 2.82 |
| Aromatic Rings: 1 | Heavy Atoms: 25 | QED Weighted: 0.83 | Np Likeness Score: 1.03 |
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):