| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA2042199
Max Phase: Preclinical
Molecular Formula: C18H12ClN3O3
Molecular Weight: 353.77
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: O=C(/C=C/c1cccc([N+](=O)[O-])c1)Nc1ccnc2cc(Cl)ccc12
Standard InChI: InChI=1S/C18H12ClN3O3/c19-13-5-6-15-16(8-9-20-17(15)11-13)21-18(23)7-4-12-2-1-3-14(10-12)22(24)25/h1-11H,(H,20,21,23)/b7-4+
Standard InChI Key: YISUEBWYGOLAKI-QPJJXVBHSA-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: 353.77 | Molecular Weight (Monoisotopic): 353.0567 | AlogP: 4.45 | #Rotatable Bonds: 4 |
| Polar Surface Area: 85.13 | Molecular Species: NEUTRAL | HBA: 4 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 6 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 13.45 | CX Basic pKa: 4.21 | CX LogP: 4.27 | CX LogD: 4.27 |
| Aromatic Rings: 3 | Heavy Atoms: 25 | QED Weighted: 0.43 | Np Likeness Score: -1.48 |
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):