| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA516402
Max Phase: Preclinical
Molecular Formula: C17H14ClN5O3S
Molecular Weight: 403.85
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: COc1cccc(N2c3ccc(Cl)cc3S(=O)(=O)c3c(N)nc(N)nc32)c1
Standard InChI: InChI=1S/C17H14ClN5O3S/c1-26-11-4-2-3-10(8-11)23-12-6-5-9(18)7-13(12)27(24,25)14-15(19)21-17(20)22-16(14)23/h2-8H,1H3,(H4,19,20,21,22)
Standard InChI Key: PXAKDDOGFLFTQH-UHFFFAOYSA-N
Associated Targets(non-human)
Histidine-rich protein 528 Activities
Plasmodium berghei 192651 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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Molecule Features
| Natural Product: No | Oral: No | Chemical Probe: No | Parenteral: No |
| Molecule Type: Small molecule | 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 |
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Mechanisms of Action
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
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Properties
| Molecular Weight: 403.85 | Molecular Weight (Monoisotopic): 403.0506 | AlogP: 2.92 | #Rotatable Bonds: 2 |
| Polar Surface Area: 124.43 | Molecular Species: NEUTRAL | HBA: 8 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 8 | HBD (Lipinski): 4 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 2.24 | CX LogP: 3.01 | CX LogD: 3.01 |
| Aromatic Rings: 3 | Heavy Atoms: 27 | QED Weighted: 0.52 | Np Likeness Score: -1.35 |
References
| 1. Barazarte A, Lobo G, Gamboa N, Rodrigues JR, Capparelli MV, Alvarez-Larena A, López SE, Charris JE.. (2009) Synthesis and antimalarial activity of pyrazolo and pyrimido benzothiazine dioxide derivatives., 44 (3): [PMID:18835067] [10.1016/j.ejmech.2008.08.005] |
Source
Source(1):