| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA2368483
Max Phase: Preclinical
Molecular Formula: C39H60O12
Molecular Weight: 720.90
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: C[C@H]1[C@@H](CCCOC(=O)CC(=O)OCCC[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/C39H60O12/c1-22-11-13-28-24(3)30(44-34-38(28)26(22)15-17-36(5,46-34)48-50-38)9-7-19-42-32(40)21-33(41)43-20-8-10-31-25(4)29-14-12-23(2)27-16-18-37(6)47-35(45-31)39(27,29)51-49-37/h22-31,34-35H,7-21H2,1-6H3/t22-,23-,24-,25-,26+,27+,28+,29+,30-,31-,34-,35-,36+,37+,38-,39-/m1/s1
Standard InChI Key: WSZOZLHJAILYOJ-UNJKPMEESA-N
Associated Targets(non-human)
Gallus gallus 1187 Activities
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 |
|---|
Mechanisms of Action
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
|---|
Properties
| Molecular Weight: 720.90 | Molecular Weight (Monoisotopic): 720.4085 | AlogP: 6.52 | #Rotatable Bonds: 10 |
| Polar Surface Area: 126.44 | Molecular Species: NEUTRAL | HBA: 12 | HBD: 0 |
| #RO5 Violations: 3 | HBA (Lipinski): 12 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 3 |
| CX Acidic pKa: 12.36 | CX Basic pKa: | CX LogP: 7.53 | CX LogD: 7.53 |
| Aromatic Rings: 0 | Heavy Atoms: 51 | QED Weighted: 0.11 | Np Likeness Score: 1.56 |
References
| 1. Jung M, Tak J, Chung WY, Park KK.. (2006) Antiangiogenic activity of deoxoartemisinin derivatives on chorioallantoic membrane., 16 (5): [PMID:16380253] [10.1016/j.bmcl.2005.11.074] |
Source
Source(1):