ID: ALA526942
Chembl Id: CHEMBL526942
PubChem CID: 135652341
Max Phase: Preclinical
Molecular Formula: C17H11BrF3NO3
Molecular Weight: 414.18
Molecule Type: Small molecule
Associated Items:
Synonyms: TCMDC-125235 | TCMDC-125235
Canonical SMILES: COc1ccc(-c2onc(C(F)(F)F)c2-c2ccc(Br)cc2)c(O)c1
Standard InChI: InChI=1S/C17H11BrF3NO3/c1-24-11-6-7-12(13(23)8-11)15-14(9-2-4-10(18)5-3-9)16(22-25-15)17(19,20)21/h2-8,23H,1H3
Standard InChI Key: GEOWWQMPJGSRCF-UHFFFAOYSA-N
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| Natural Product: Yes | 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: 414.18 | Molecular Weight (Monoisotopic): 412.9874 | AlogP: 5.50 | #Rotatable Bonds: 3 |
| Polar Surface Area: 55.49 | Molecular Species: NEUTRAL | HBA: 4 | HBD: 1 |
| #RO5 Violations: 1 | HBA (Lipinski): 4 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: 8.16 | CX Basic pKa: ┄ | CX LogP: 5.12 | CX LogD: 5.05 |
| Aromatic Rings: 3 | Heavy Atoms: 25 | QED Weighted: 0.61 | Np Likeness Score: -0.44 |
| 1. Gamo FJ, Sanz LM, Vidal J, de Cozar C, Alvarez E, Lavandera JL, Vanderwall DE, Green DV, Kumar V, Hasan S, Brown JR, Peishoff CE, Cardon LR, Garcia-Bustos JF.. (2010) Thousands of chemical starting points for antimalarial lead identification., 465 (7296): [PMID:20485427] [10.1038/nature09107] |
| 2. Witschel M, Röhl F, Niggeweg R, Newton T.. (2013) In search of new herbicidal inhibitors of the non-mevalonate pathway., 69 (5): [PMID:23471898] [10.1002/ps.3479] |
| 3. Masini T, Hirsch AK.. (2014) Development of inhibitors of the 2C-methyl-D-erythritol 4-phosphate (MEP) pathway enzymes as potential anti-infective agents., 57 (23): [PMID:25210872] [10.1021/jm5010978] |
| 4. St. Jude Leishmania screening dataset., [10.6019/CHEMBL3433997] |
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