| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4460737
Max Phase: Preclinical
Molecular Formula: C30H38O9
Molecular Weight: 542.63
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: COCCOCCOCCOc1cc(O)c2c(c1)OC13C(=CC4CC1C(C)(C)OC3(CC=C(C)C)C4=O)C2=O
Standard InChI: InChI=1S/C30H38O9/c1-18(2)6-7-29-27(33)19-14-21-26(32)25-22(31)16-20(37-13-12-36-11-10-35-9-8-34-5)17-23(25)38-30(21,29)24(15-19)28(3,4)39-29/h6,14,16-17,19,24,31H,7-13,15H2,1-5H3
Standard InChI Key: VLTYRBBOCJEVTK-UHFFFAOYSA-N
Associated Targets(Human)
Breast carcinoma cell 217 Activities
Molecule Features
| Natural Product: No | Oral: No | Chemical Probe: No | Parenteral: No |
| Molecule Type: Unknown | 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: 542.63 | Molecular Weight (Monoisotopic): 542.2516 | AlogP: 3.81 | #Rotatable Bonds: 12 |
| Polar Surface Area: 109.75 | Molecular Species: NEUTRAL | HBA: 9 | HBD: 1 |
| #RO5 Violations: 1 | HBA (Lipinski): 9 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: 8.70 | CX Basic pKa: | CX LogP: 3.93 | CX LogD: 3.91 |
| Aromatic Rings: 1 | Heavy Atoms: 39 | QED Weighted: 0.31 | Np Likeness Score: 2.26 |
References
| 1. Chantarasriwong O, Milcarek AT, Morales TH, Settle AL, Rezende CO, Althufairi BD, Theodoraki MA, Alpaugh ML, Theodorakis EA.. (2019) Synthesis, structure-activity relationship and in vitro pharmacodynamics of A-ring modified caged xanthones in a preclinical model of inflammatory breast cancer., 168 [PMID:30831408] [10.1016/j.ejmech.2019.02.047] |
Source
Source(1):