| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA5272282
Max Phase: Preclinical
Molecular Formula: C30H46O9
Molecular Weight: 550.69
Associated Items:
Representations
Canonical SMILES: C[C@H]1[C@H](O[C@H]2O[C@H]3O[C@@]4(C)CC[C@H]5[C@H](C)CC[C@@H]([C@H]2C)[C@@]35OO4)O[C@H]2O[C@@]3(C)CC[C@H]4[C@H](C)CC[C@@H]1[C@@]24OO3
Standard InChI: InChI=1S/C30H46O9/c1-15-7-9-21-17(3)23(32-25-29(21)19(15)11-13-27(5,34-25)36-38-29)31-24-18(4)22-10-8-16(2)20-12-14-28(6)35-26(33-24)30(20,22)39-37-28/h15-26H,7-14H2,1-6H3/t15-,16-,17-,18-,19+,20+,21+,22+,23-,24+,25+,26+,27-,28-,29-,30-/m1/s1
Standard InChI Key: DFPBBOCDGYBNBR-AYGJSCJLSA-N
Associated Targets(non-human)
Ehrlich 1318 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: 550.69 | Molecular Weight (Monoisotopic): 550.3142 | AlogP: 5.42 | #Rotatable Bonds: 2 |
| Polar Surface Area: 83.07 | Molecular Species: NEUTRAL | HBA: 9 | HBD: 0 |
| #RO5 Violations: 2 | HBA (Lipinski): 9 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 2 |
| CX Acidic pKa: | CX Basic pKa: | CX LogP: 6.84 | CX LogD: 6.84 |
| Aromatic Rings: 0 | Heavy Atoms: 39 | QED Weighted: 0.42 | Np Likeness Score: 2.09 |
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):