ID: ALA3496244
Chembl Id: CHEMBL3496244
PubChem CID: 53568921
Max Phase: Preclinical
Molecular Formula: C11H16F3N3O3S
Molecular Weight: 327.33
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: O=S(=O)(CCN1CCOC(Cn2cccn2)C1)C(F)(F)F
Standard InChI: InChI=1S/C11H16F3N3O3S/c12-11(13,14)21(18,19)7-5-16-4-6-20-10(8-16)9-17-3-1-2-15-17/h1-3,10H,4-9H2
Standard InChI Key: OSBAOLZENBYALZ-UHFFFAOYSA-N
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| 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 |
| MESH ID | MESH Heading | EFO IDs | EFO Terms | Max Phase for Indication | References |
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| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
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| Molecular Weight: 327.33 | Molecular Weight (Monoisotopic): 327.0864 | AlogP: 0.52 | #Rotatable Bonds: 5 |
| Polar Surface Area: 64.43 | Molecular Species: NEUTRAL | HBA: 6 | HBD: ┄ |
| #RO5 Violations: ┄ | HBA (Lipinski): 6 | HBD (Lipinski): ┄ | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: ┄ | CX Basic pKa: 4.51 | CX LogP: 1.05 | CX LogD: 1.05 |
| Aromatic Rings: 1 | Heavy Atoms: 21 | QED Weighted: 0.79 | Np Likeness Score: -1.88 |
| 1. University of Dundee Gates Library Compound Collection, [10.6019/CHEMBL3436366] |
| 2. University of Dundee, Gates Library screen for HepG2 cell viability., [10.6019/CHEMBL3507680] |
| 3. University of Dundee. (2021) University of Dundee, Small-Polar-MMV Screening Library, [10.6019/CHEMBL3988442] |
| 4. Abraham, Matthew et al. (2020) Probing the Open Global Health Chemical Diversity Library for Multistage-Active Starting Points for Next-Generation Antimalarials, 6 (4): [PMID:32078764] [10.1021/acsinfecdis.9b00482] |
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