ID: ALA3444412
Chembl Id: CHEMBL3444412
PubChem CID: 52996005
Max Phase: Preclinical
Molecular Formula: C13H11F2N3OS
Molecular Weight: 295.31
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: CNc1nc2c(s1)C(c1cccc(F)c1F)CC(=O)N2
Standard InChI: InChI=1S/C13H11F2N3OS/c1-16-13-18-12-11(20-13)7(5-9(19)17-12)6-3-2-4-8(14)10(6)15/h2-4,7H,5H2,1H3,(H,16,18)(H,17,19)
Standard InChI Key: HASVUIKLUCXREU-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: 295.31 | Molecular Weight (Monoisotopic): 295.0591 | AlogP: 2.94 | #Rotatable Bonds: 2 |
| Polar Surface Area: 54.02 | Molecular Species: NEUTRAL | HBA: 4 | HBD: 2 |
| #RO5 Violations: ┄ | HBA (Lipinski): 4 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: 8.75 | CX Basic pKa: 0.20 | CX LogP: 2.77 | CX LogD: 2.75 |
| Aromatic Rings: 2 | Heavy Atoms: 20 | QED Weighted: 0.90 | Np Likeness Score: -1.48 |
| 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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