| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4789001
Max Phase: Preclinical
Molecular Formula: C20H16N4O5S
Molecular Weight: 424.44
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: COc1ccc(NC(=O)c2ccc3[nH]c(-c4ccc([N+](=O)[O-])s4)nc3c2)c(OC)c1
Standard InChI: InChI=1S/C20H16N4O5S/c1-28-12-4-6-14(16(10-12)29-2)23-20(25)11-3-5-13-15(9-11)22-19(21-13)17-7-8-18(30-17)24(26)27/h3-10H,1-2H3,(H,21,22)(H,23,25)
Standard InChI Key: FZAKYCHUMDQVMO-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: 424.44 | Molecular Weight (Monoisotopic): 424.0841 | AlogP: 4.47 | #Rotatable Bonds: 6 |
| Polar Surface Area: 119.38 | Molecular Species: NEUTRAL | HBA: 7 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 9 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 9.77 | CX Basic pKa: 3.29 | CX LogP: 3.94 | CX LogD: 3.94 |
| Aromatic Rings: 4 | Heavy Atoms: 30 | QED Weighted: 0.35 | Np Likeness Score: -1.78 |
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):