| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4799838
Max Phase: Preclinical
Molecular Formula: C21H18N4O6S
Molecular Weight: 454.46
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: COc1cc(NC(=O)c2ccc3[nH]c(-c4ccc([N+](=O)[O-])s4)nc3c2)cc(OC)c1OC
Standard InChI: InChI=1S/C21H18N4O6S/c1-29-15-9-12(10-16(30-2)19(15)31-3)22-21(26)11-4-5-13-14(8-11)24-20(23-13)17-6-7-18(32-17)25(27)28/h4-10H,1-3H3,(H,22,26)(H,23,24)
Standard InChI Key: MGMGWWPXIPRLCS-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: 454.46 | Molecular Weight (Monoisotopic): 454.0947 | AlogP: 4.48 | #Rotatable Bonds: 7 |
| Polar Surface Area: 128.61 | Molecular Species: NEUTRAL | HBA: 8 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 10 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 9.78 | CX Basic pKa: 3.29 | CX LogP: 3.79 | CX LogD: 3.78 |
| Aromatic Rings: 4 | Heavy Atoms: 32 | QED Weighted: 0.31 | Np Likeness Score: -1.48 |
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):