| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA2368482
Max Phase: Preclinical
Molecular Formula: C35H55NO9
Molecular Weight: 633.82
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: C[C@H]1[C@@H](CCNC(=O)CC[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/C35H55NO9/c1-19-7-9-25-21(3)27(38-30-34(25)23(19)13-16-32(5,40-30)42-44-34)11-12-29(37)36-18-15-28-22(4)26-10-8-20(2)24-14-17-33(6)41-31(39-28)35(24,26)45-43-33/h19-28,30-31H,7-18H2,1-6H3,(H,36,37)/t19-,20-,21-,22-,23+,24+,25+,26+,27-,28-,30-,31-,32+,33+,34-,35-/m1/s1
Standard InChI Key: QDNYGRJDRIMPOK-ORSOSKJUSA-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: 633.82 | Molecular Weight (Monoisotopic): 633.3877 | AlogP: 5.77 | #Rotatable Bonds: 6 |
| Polar Surface Area: 102.94 | Molecular Species: NEUTRAL | HBA: 9 | HBD: 1 |
| #RO5 Violations: 2 | HBA (Lipinski): 10 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 2 |
| CX Acidic pKa: | CX Basic pKa: | CX LogP: 6.06 | CX LogD: 6.06 |
| Aromatic Rings: 0 | Heavy Atoms: 45 | QED Weighted: 0.37 | Np Likeness Score: 1.42 |
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):