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ID: ALA514160
Max Phase: Preclinical
Molecular Formula: C16H10Cl3N5O2S
Molecular Weight: 442.71
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: Nc1nc(N)c2c(n1)N(c1ccc(Cl)c(Cl)c1)c1ccc(Cl)cc1S2(=O)=O
Standard InChI: InChI=1S/C16H10Cl3N5O2S/c17-7-1-4-11-12(5-7)27(25,26)13-14(20)22-16(21)23-15(13)24(11)8-2-3-9(18)10(19)6-8/h1-6H,(H4,20,21,22,23)
Standard InChI Key: IVEZIVLSKCQYPJ-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: 442.71 | Molecular Weight (Monoisotopic): 440.9621 | AlogP: 4.22 | #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: 4.37 | CX LogD: 4.37 |
| Aromatic Rings: 3 | Heavy Atoms: 27 | QED Weighted: 0.45 | Np Likeness Score: -1.45 |
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):