| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA2042192
Max Phase: Preclinical
Molecular Formula: C21H19ClN2O
Molecular Weight: 350.85
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CC(C)c1ccc(/C=C/C(=O)Nc2ccnc3cc(Cl)ccc23)cc1
Standard InChI: InChI=1S/C21H19ClN2O/c1-14(2)16-6-3-15(4-7-16)5-10-21(25)24-19-11-12-23-20-13-17(22)8-9-18(19)20/h3-14H,1-2H3,(H,23,24,25)/b10-5+
Standard InChI Key: DQUFEXPOFYGTFS-BJMVGYQFSA-N
Associated Targets(non-human)
Plasmodium falciparum 966862 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: 350.85 | Molecular Weight (Monoisotopic): 350.1186 | AlogP: 5.66 | #Rotatable Bonds: 4 |
| Polar Surface Area: 41.99 | Molecular Species: NEUTRAL | HBA: 2 | HBD: 1 |
| #RO5 Violations: 1 | HBA (Lipinski): 3 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: 13.45 | CX Basic pKa: 4.21 | CX LogP: 5.58 | CX LogD: 5.58 |
| Aromatic Rings: 3 | Heavy Atoms: 25 | QED Weighted: 0.62 | Np Likeness Score: -0.99 |
References
| 1. Pérez BC, Teixeira C, Figueiras M, Gut J, Rosenthal PJ, Gomes JR, Gomes P.. (2012) Novel cinnamic acid/4-aminoquinoline conjugates bearing non-proteinogenic amino acids: towards the development of potential dual action antimalarials., 54 [PMID:22683112] [10.1016/j.ejmech.2012.05.022] |
Source
Source(1):