| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA5205093
Max Phase: Preclinical
Molecular Formula: C20H30Cl2N4
Molecular Weight: 360.93
Associated Items:
Representations
Canonical SMILES: CC(C)C[C@@H](CN1CCN(C)CC1)Nc1ccnc2cc(Cl)ccc12.Cl
Standard InChI: InChI=1S/C20H29ClN4.ClH/c1-15(2)12-17(14-25-10-8-24(3)9-11-25)23-19-6-7-22-20-13-16(21)4-5-18(19)20;/h4-7,13,15,17H,8-12,14H2,1-3H3,(H,22,23);1H/t17-;/m0./s1
Standard InChI Key: DSOYOZXCPCSACT-LMOVPXPDSA-N
Associated Targets(non-human)
Plasmodium yoelii 6656 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: 360.93 | Molecular Weight (Monoisotopic): 360.2081 | AlogP: 3.96 | #Rotatable Bonds: 6 |
| Polar Surface Area: 31.40 | Molecular Species: NEUTRAL | HBA: 4 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 4 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 8.32 | CX LogP: 3.74 | CX LogD: 2.65 |
| Aromatic Rings: 2 | Heavy Atoms: 25 | QED Weighted: 0.84 | Np Likeness Score: -1.16 |
References
| 1. Madhav H, Hoda N.. (2021) An insight into the recent development of the clinical candidates for the treatment of malaria and their target proteins., 210 [PMID:33131885] [10.1016/j.ejmech.2020.112955] |
Source
Source(1):