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ID: ALA454561
Max Phase: Preclinical
Molecular Formula: C16H11BrClN5O2S
Molecular Weight: 452.72
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: Nc1nc(N)c2c(n1)N(c1ccc(Br)cc1)c1cc(Cl)ccc1S2(=O)=O
Standard InChI: InChI=1S/C16H11BrClN5O2S/c17-8-1-4-10(5-2-8)23-11-7-9(18)3-6-12(11)26(24,25)13-14(19)21-16(20)22-15(13)23/h1-7H,(H4,19,20,21,22)
Standard InChI Key: ORRPSDCKHRZPDM-UHFFFAOYSA-N
Associated Targets(non-human)
Histidine-rich protein 528 Activities
Plasmodium berghei 192651 Activities
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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: 452.72 | Molecular Weight (Monoisotopic): 450.9505 | AlogP: 3.67 | #Rotatable Bonds: 1 |
| Polar Surface Area: 115.20 | Molecular Species: NEUTRAL | HBA: 7 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 7 | HBD (Lipinski): 4 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 2.25 | CX LogP: 3.94 | CX LogD: 3.94 |
| Aromatic Rings: 3 | Heavy Atoms: 26 | QED Weighted: 0.45 | Np Likeness Score: -1.37 |
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):