| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4786187
Max Phase: Preclinical
Molecular Formula: C19H14N4O4S
Molecular Weight: 394.41
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: COc1cccc(NC(=O)c2ccc3[nH]c(-c4ccc([N+](=O)[O-])s4)nc3c2)c1
Standard InChI: InChI=1S/C19H14N4O4S/c1-27-13-4-2-3-12(10-13)20-19(24)11-5-6-14-15(9-11)22-18(21-14)16-7-8-17(28-16)23(25)26/h2-10H,1H3,(H,20,24)(H,21,22)
Standard InChI Key: FOJNIBJGLFPPCK-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: 394.41 | Molecular Weight (Monoisotopic): 394.0736 | AlogP: 4.46 | #Rotatable Bonds: 5 |
| Polar Surface Area: 110.15 | Molecular Species: NEUTRAL | HBA: 6 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 8 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 9.78 | CX Basic pKa: 3.29 | CX LogP: 4.10 | CX LogD: 4.10 |
| Aromatic Rings: 4 | Heavy Atoms: 28 | QED Weighted: 0.38 | Np Likeness Score: -1.97 |
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):