| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4785401
Max Phase: Preclinical
Molecular Formula: C19H13ClN4O5
Molecular Weight: 412.79
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: COc1ccc(NC(=O)c2ccc3[nH]c(-c4ccc([N+](=O)[O-])o4)nc3c2)cc1Cl
Standard InChI: InChI=1S/C19H13ClN4O5/c1-28-15-5-3-11(9-12(15)20)21-19(25)10-2-4-13-14(8-10)23-18(22-13)16-6-7-17(29-16)24(26)27/h2-9H,1H3,(H,21,25)(H,22,23)
Standard InChI Key: ZDGRLIKUNTWOJB-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: 412.79 | Molecular Weight (Monoisotopic): 412.0574 | AlogP: 4.65 | #Rotatable Bonds: 5 |
| Polar Surface Area: 123.29 | Molecular Species: NEUTRAL | HBA: 6 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 9 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 9.15 | CX Basic pKa: 2.72 | CX LogP: 3.91 | CX LogD: 3.91 |
| Aromatic Rings: 4 | Heavy Atoms: 29 | QED Weighted: 0.36 | Np Likeness Score: -1.82 |
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):