| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA2398388
Max Phase: Preclinical
Molecular Formula: C19H32O5
Molecular Weight: 340.46
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CCC(C)O[C@H]1O[C@@H]2O[C@@]3(C)CC[C@H]4[C@H](C)CC[C@@H]([C@H]1C)[C@@]24OO3
Standard InChI: InChI=1S/C19H32O5/c1-6-12(3)20-16-13(4)15-8-7-11(2)14-9-10-18(5)22-17(21-16)19(14,15)24-23-18/h11-17H,6-10H2,1-5H3/t11-,12?,13-,14+,15+,16+,17-,18-,19-/m1/s1
Standard InChI Key: ZFSKXNMXUQMSTB-CVPUHJFKSA-N
Associated Targets(Human)
SK-HEP1 1155 Activities
HepG2 196354 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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Associated Targets(non-human)
Hepatitis B virus 7925 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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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 |
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Mechanisms of Action
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
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Properties
| Molecular Weight: 340.46 | Molecular Weight (Monoisotopic): 340.2250 | AlogP: 4.01 | #Rotatable Bonds: 3 |
| Polar Surface Area: 46.15 | 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: 4.78 | CX LogD: 4.78 |
| Aromatic Rings: 0 | Heavy Atoms: 24 | QED Weighted: 0.73 | Np Likeness Score: 3.16 |
References
| 1. Blazquez AG, Fernandez-Dolon M, Sanchez-Vicente L, Maestre AD, Gomez-San Miguel AB, Alvarez M, Serrano MA, Jansen H, Efferth T, Marin JJ, Romero MR.. (2013) Novel artemisinin derivatives with potential usefulness against liver/colon cancer and viral hepatitis., 21 (14): [PMID:23685181] [10.1016/j.bmc.2013.04.059] |
Source
Source(1):