| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA5280168
Max Phase: Preclinical
Molecular Formula: C33H50O11
Molecular Weight: 622.75
Associated Items:
Representations
Canonical SMILES: C[C@@H]1CC[C@H]2[C@@H](C)C(OCC(=O)COC3O[C@@H]4O[C@]5(C)CC[C@@H]6[C@@H](C)CC[C@H]([C@@H]3C)[C@]46OO5)O[C@H]3O[C@@]4(C)CC[C@@H]1[C@]32OO4
Standard InChI: InChI=1S/C33H50O11/c1-17-7-9-24-19(3)26(37-28-32(24)22(17)11-13-30(5,39-28)41-43-32)35-15-21(34)16-36-27-20(4)25-10-8-18(2)23-12-14-31(6)40-29(38-27)33(23,25)44-42-31/h17-20,22-29H,7-16H2,1-6H3/t17-,18+,19-,20+,22+,23-,24+,25-,26?,27?,28+,29-,30-,31+,32-,33+
Standard InChI Key: YWDPFBADBFDYTD-XKZWDMKJSA-N
Associated Targets(Human)
SK-MEL-2 46422 Activities
Molecule Features
| Natural Product: No | Oral: No | Chemical Probe: No | Parenteral: No |
| Molecule Type: | 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: 622.75 | Molecular Weight (Monoisotopic): 622.3353 | AlogP: 5.00 | #Rotatable Bonds: 6 |
| Polar Surface Area: 109.37 | Molecular Species: NEUTRAL | HBA: 11 | HBD: 0 |
| #RO5 Violations: 3 | HBA (Lipinski): 11 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 3 |
| CX Acidic pKa: | CX Basic pKa: | CX LogP: 6.47 | CX LogD: 6.47 |
| Aromatic Rings: 0 | Heavy Atoms: 44 | QED Weighted: 0.37 | Np Likeness Score: 1.75 |
References
| 1. Fröhlich T, Çapcı Karagöz A, Reiter C, Tsogoeva SB.. (2016) Artemisinin-Derived Dimers: Potent Antimalarial and Anticancer Agents., 59 (16): [PMID:27010926] [10.1021/acs.jmedchem.5b01380] |
Source
Source(1):