| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA5267916
Max Phase: Preclinical
Molecular Formula: C29H40ClN3O5
Molecular Weight: 546.11
Associated Items:
Representations
Canonical SMILES: CC(CNCCO[C@H]1O[C@@H]2O[C@]3(C)CC[C@H]4[C@H](C)CC[C@@H]([C@H]1C)[C@@]24OO3)Nc1ccnc2cc(Cl)ccc12
Standard InChI: InChI=1S/C29H40ClN3O5/c1-17-5-8-23-19(3)26(35-27-29(23)22(17)9-11-28(4,36-27)37-38-29)34-14-13-31-16-18(2)33-24-10-12-32-25-15-20(30)6-7-21(24)25/h6-7,10,12,15,17-19,22-23,26-27,31H,5,8-9,11,13-14,16H2,1-4H3,(H,32,33)/t17-,18?,19-,22+,23+,26+,27-,28+,29-/m1/s1
Standard InChI Key: GXPBIEOGLXNOST-FMKGMPSSSA-N
Associated Targets(non-human)
Plasmodium vinckei 20 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: 546.11 | Molecular Weight (Monoisotopic): 545.2656 | AlogP: 5.50 | #Rotatable Bonds: 8 |
| Polar Surface Area: 83.10 | Molecular Species: BASE | HBA: 8 | HBD: 2 |
| #RO5 Violations: 2 | HBA (Lipinski): 8 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 2 |
| CX Acidic pKa: | CX Basic pKa: 9.13 | CX LogP: 5.57 | CX LogD: 3.64 |
| Aromatic Rings: 2 | Heavy Atoms: 38 | QED Weighted: 0.33 | Np Likeness Score: 1.52 |
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):