| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA5175262
Max Phase: Preclinical
Molecular Formula: C40H39N3O4S
Molecular Weight: 657.84
Associated Items:
Representations
Canonical SMILES: CC(C)(C)C(=O)C1C(c2ccccc2)(c2ccccc2)N=NC12C(=O)N1[C@@H](C(=O)OC(c3ccccc3)c3ccccc3)C(C)(C)S[C@@H]12
Standard InChI: InChI=1S/C40H39N3O4S/c1-37(2,3)33(44)31-39(28-22-14-8-15-23-28,29-24-16-9-17-25-29)41-42-40(31)35(46)43-32(38(4,5)48-36(40)43)34(45)47-30(26-18-10-6-11-19-26)27-20-12-7-13-21-27/h6-25,30-32,36H,1-5H3/t31?,32-,36+,40?/m0/s1
Standard InChI Key: BQJZVXCSJIRNCU-AAWJODHASA-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: 657.84 | Molecular Weight (Monoisotopic): 657.2661 | AlogP: 7.76 | #Rotatable Bonds: 7 |
| Polar Surface Area: 88.40 | Molecular Species: NEUTRAL | HBA: 7 | HBD: 0 |
| #RO5 Violations: 2 | HBA (Lipinski): 7 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 2 |
| CX Acidic pKa: | CX Basic pKa: | CX LogP: 8.90 | CX LogD: 8.90 |
| Aromatic Rings: 4 | Heavy Atoms: 48 | QED Weighted: 0.15 | Np Likeness Score: 0.03 |
References
| 1. Yang J, Wang Y, Guan W, Su W, Li G, Zhang S, Yao H.. (2022) Spiral molecules with antimalarial activities: A review., 237 [PMID:35461019] [10.1016/j.ejmech.2022.114361] |
Source
Source(1):