| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA3212096
Max Phase: Preclinical
Molecular Formula: C21H19N3O6S
Molecular Weight: 441.47
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: O=C(CN(Cc1ccco1)S(=O)(=O)c1ccccc1)N/N=C/c1ccccc1C(=O)O
Standard InChI: InChI=1S/C21H19N3O6S/c25-20(23-22-13-16-7-4-5-11-19(16)21(26)27)15-24(14-17-8-6-12-30-17)31(28,29)18-9-2-1-3-10-18/h1-13H,14-15H2,(H,23,25)(H,26,27)/b22-13+
Standard InChI Key: RAFMJZIKKZUPEL-LPYMAVHISA-N
Associated Targets(Human)
Runt-related transcription factor 1/Core-binding factor subunit beta 7867 Activities
Associated Targets(non-human)
Plasmodium falciparum 966862 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: 441.47 | Molecular Weight (Monoisotopic): 441.0995 | AlogP: 2.32 | #Rotatable Bonds: 9 |
| Polar Surface Area: 129.28 | Molecular Species: ACID | HBA: 6 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 9 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 3.47 | CX Basic pKa: 0.52 | CX LogP: 2.28 | CX LogD: -1.11 |
| Aromatic Rings: 3 | Heavy Atoms: 31 | QED Weighted: 0.39 | Np Likeness Score: -1.90 |
References
| 1. PubChem BioAssay data set, |
Source
Source(1):