| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4789397
Max Phase: Preclinical
Molecular Formula: C19H11F3N4O4
Molecular Weight: 416.32
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: O=C(Nc1ccc(C(F)(F)F)cc1)c1ccc2[nH]c(-c3ccc([N+](=O)[O-])o3)nc2c1
Standard InChI: InChI=1S/C19H11F3N4O4/c20-19(21,22)11-2-4-12(5-3-11)23-18(27)10-1-6-13-14(9-10)25-17(24-13)15-7-8-16(30-15)26(28)29/h1-9H,(H,23,27)(H,24,25)
Standard InChI Key: SPIWMUDMAPTFIW-UHFFFAOYSA-N
Associated Targets(non-human)
Hemozoin 239 Activities
Molecule Features
| Natural Product: No | Oral: No | Chemical Probe: No | Parenteral: No |
| Molecule Type: Unknown | 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: 416.32 | Molecular Weight (Monoisotopic): 416.0732 | AlogP: 5.00 | #Rotatable Bonds: 4 |
| Polar Surface Area: 114.06 | Molecular Species: NEUTRAL | HBA: 5 | HBD: 2 |
| #RO5 Violations: 1 | HBA (Lipinski): 8 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: 9.15 | CX Basic pKa: 2.72 | CX LogP: 4.34 | CX LogD: 4.34 |
| Aromatic Rings: 4 | Heavy Atoms: 30 | QED Weighted: 0.36 | Np Likeness Score: -1.84 |
References
| 1. Sharma, Mousmee, Prasher, Parteek. (2020) An epigrammatic status of the azole-based antimalarial drugs, 11 (2): [PMID:33479627] [10.1039/c9md00479c] |
Source
Source(1):