ID: ALA594259
Chembl Id: CHEMBL594259
PubChem CID: 11822781
Max Phase: Preclinical
Molecular Formula: C17H18O5
Molecular Weight: 302.33
Molecule Type: Small molecule
Associated Items:
Synonyms: (+)-Ventiloquinone L Methyl Ether | CHEMBL594259|(+)-Ventiloquinone L methyl ether
Canonical SMILES: COc1cc(OC)c2c(c1)C(=O)C1=C(C2=O)[C@@H](C)O[C@@H](C)C1
Standard InChI: InChI=1S/C17H18O5/c1-8-5-11-14(9(2)22-8)17(19)15-12(16(11)18)6-10(20-3)7-13(15)21-4/h6-9H,5H2,1-4H3/t8-,9+/m0/s1
Standard InChI Key: ZFNNECVFPZCUIB-DTWKUNHWSA-N
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
| Natural Product: Yes | 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 |
| MESH ID | MESH Heading | EFO IDs | EFO Terms | Max Phase for Indication | References |
|---|
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
|---|
| Molecular Weight: 302.33 | Molecular Weight (Monoisotopic): 302.1154 | AlogP: 2.58 | #Rotatable Bonds: 2 |
| Polar Surface Area: 61.83 | Molecular Species: NEUTRAL | HBA: 5 | HBD: ┄ |
| #RO5 Violations: ┄ | HBA (Lipinski): 5 | HBD (Lipinski): ┄ | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: ┄ | CX Basic pKa: ┄ | CX LogP: 1.69 | CX LogD: 1.69 |
| Aromatic Rings: 1 | Heavy Atoms: 22 | QED Weighted: 0.84 | Np Likeness Score: 1.59 |
| 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] |
| 2. Heapy AM, Patterson AV, Smaill JB, Jamieson SM, Guise CP, Sperry J, Hume PA, Rathwell K, Brimble MA.. (2013) Synthesis and cytotoxicity of pyranonaphthoquinone natural product analogues under bioreductive conditions., 21 (24): [PMID:24436995] [10.1016/j.bmc.2013.09.052] |
Source(1):
