ID: ALA1946956
Chembl Id: CHEMBL1946956
PubChem CID: 54579915
Max Phase: Preclinical
Molecular Formula: C15H17F3N4O2S
Molecular Weight: 374.39
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: O=C(CCCC(F)(F)F)N1CCC(c2nc(-c3nccs3)no2)CC1
Standard InChI: InChI=1S/C15H17F3N4O2S/c16-15(17,18)5-1-2-11(23)22-7-3-10(4-8-22)13-20-12(21-24-13)14-19-6-9-25-14/h6,9-10H,1-5,7-8H2
Standard InChI Key: WIFDOUQOJULUSV-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: 374.39 | Molecular Weight (Monoisotopic): 374.1024 | AlogP: 3.63 | #Rotatable Bonds: 5 |
| Polar Surface Area: 72.12 | Molecular Species: NEUTRAL | HBA: 6 | HBD: ┄ |
| #RO5 Violations: ┄ | HBA (Lipinski): 6 | HBD (Lipinski): ┄ | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: ┄ | CX Basic pKa: 0.46 | CX LogP: 2.66 | CX LogD: 2.66 |
| Aromatic Rings: 2 | Heavy Atoms: 25 | QED Weighted: 0.80 | Np Likeness Score: -2.07 |
| 1. Flipo M, Desroses M, Lecat-Guillet N, Villemagne B, Blondiaux N, Leroux F, Piveteau C, Mathys V, Flament MP, Siepmann J, Villeret V, Wohlkönig A, Wintjens R, Soror SH, Christophe T, Jeon HK, Locht C, Brodin P, Déprez B, Baulard AR, Willand N.. (2012) Ethionamide boosters. 2. Combining bioisosteric replacement and structure-based drug design to solve pharmacokinetic issues in a series of potent 1,2,4-oxadiazole EthR inhibitors., 55 (1): [PMID:22098589] [10.1021/jm200825u] |
| 2. De SS, Khambete MP, Degani MS.. (2019) Oxadiazole scaffolds in anti-tuberculosis drug discovery., 29 (16): [PMID:31296357] [10.1016/j.bmcl.2019.06.054] |
| 3. Johannes Zuegg, Alysha Elliott, Maite Amado, Emma Cowie, Ali Hinton, Geraldine Kaeslin, Angela Kavanagh, Anne Kunert, Gabriell Lowe, Soumya Ramu, Janet Reid, Robin Trauer, Mathilde Desselle, Ruth Neale, Karl Hansford, Mark Blascovich, Matthew Cooper. CO-ADD screening of MMV (CH) - Pandemic Response Box, [10.6019/CHEMBL4513161] |
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