| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA475519
Max Phase: Preclinical
Molecular Formula: C18H16ClN5O2S
Molecular Weight: 401.88
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: Cc1ccc(C)c(N2c3ccc(Cl)cc3S(=O)(=O)c3c(N)nc(N)nc32)c1
Standard InChI: InChI=1S/C18H16ClN5O2S/c1-9-3-4-10(2)13(7-9)24-12-6-5-11(19)8-14(12)27(25,26)15-16(20)22-18(21)23-17(15)24/h3-8H,1-2H3,(H4,20,21,22,23)
Standard InChI Key: LBHCREJBLYEXOL-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: 401.88 | Molecular Weight (Monoisotopic): 401.0713 | AlogP: 3.53 | #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: 4.19 | CX LogD: 4.19 |
| Aromatic Rings: 3 | Heavy Atoms: 27 | QED Weighted: 0.50 | Np Likeness Score: -1.33 |
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):