| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA5289644
Max Phase: Preclinical
Molecular Formula: C37H55NO14
Molecular Weight: 737.84
Associated Items:
Representations
Canonical SMILES: C[C@H]1[C@@H](OCC(CO[C@H]2O[C@@H]3O[C@]4(C)CC[C@H]5[C@H](C)CC[C@@H]([C@H]2C)[C@@]35OO4)=NOC(=O)CCC(=O)O)O[C@@H]2O[C@]3(C)CC[C@H]4[C@H](C)CC[C@@H]1[C@@]24OO3
Standard InChI: InChI=1S/C37H55NO14/c1-19-7-9-26-21(3)30(44-32-36(26)24(19)13-15-34(5,46-32)49-51-36)42-17-23(38-48-29(41)12-11-28(39)40)18-43-31-22(4)27-10-8-20(2)25-14-16-35(6)47-33(45-31)37(25,27)52-50-35/h19-22,24-27,30-33H,7-18H2,1-6H3,(H,39,40)/t19-,20-,21-,22-,24+,25+,26+,27+,30+,31+,32-,33-,34+,35+,36-,37-/m1/s1
Standard InChI Key: XQPNODCMIDTOSI-ODURQNKRSA-N
Associated Targets(non-human)
Plasmodium berghei 192651 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: 737.84 | Molecular Weight (Monoisotopic): 737.3623 | AlogP: 5.20 | #Rotatable Bonds: 10 |
| Polar Surface Area: 168.26 | Molecular Species: ACID | HBA: 14 | HBD: 1 |
| #RO5 Violations: 3 | HBA (Lipinski): 15 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 3 |
| CX Acidic pKa: 3.64 | CX Basic pKa: | CX LogP: 6.45 | CX LogD: 3.12 |
| Aromatic Rings: 0 | Heavy Atoms: 52 | QED Weighted: 0.13 | Np Likeness Score: 1.45 |
References
| 1. Patel OPS, Beteck RM, Legoabe LJ.. (2021) Exploration of artemisinin derivatives and synthetic peroxides in antimalarial drug discovery research., 213 [PMID:33508479] [10.1016/j.ejmech.2021.113193] |
Source
Source(1):