ID: ALA396549
Chembl Id: CHEMBL396549
PubChem CID: 23631272
Max Phase: Preclinical
Molecular Formula: C16H8Br2F3NO2
Molecular Weight: 463.05
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: O=C1C(=O)N(Cc2ccc(C(F)(F)F)cc2)c2c(Br)cc(Br)cc21
Standard InChI: InChI=1S/C16H8Br2F3NO2/c17-10-5-11-13(12(18)6-10)22(15(24)14(11)23)7-8-1-3-9(4-2-8)16(19,20)21/h1-6H,7H2
Standard InChI Key: SWPISCWRAKMVOE-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: 463.05 | Molecular Weight (Monoisotopic): 460.8874 | AlogP: 4.96 | #Rotatable Bonds: 2 |
| Polar Surface Area: 37.38 | Molecular Species: ┄ | HBA: 2 | HBD: ┄ |
| #RO5 Violations: ┄ | HBA (Lipinski): 3 | HBD (Lipinski): ┄ | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: ┄ | CX Basic pKa: ┄ | CX LogP: 4.96 | CX LogD: 4.96 |
| Aromatic Rings: 2 | Heavy Atoms: 24 | QED Weighted: 0.59 | Np Likeness Score: -0.93 |
| 1. Vine KL, Locke JM, Ranson M, Pyne SG, Bremner JB.. (2007) An investigation into the cytotoxicity and mode of action of some novel N-alkyl-substituted isatins., 50 (21): [PMID:17887662] [10.1021/jm0704189] |
| 2. Sabet R, Mohammadpour M, Sadeghi A, Fassihi A.. (2010) QSAR study of isatin analogues as in vitro anti-cancer agents., 45 (3): [PMID:20056518] [10.1016/j.ejmech.2009.12.010] |
| 3. Maksimovic I, Finkin-Groner E, Fukase Y, Zheng Q, Sun S, Michino M, Huggins DJ, Myers RW, David Y.. (2021) Deglycase-activity oriented screening to identify DJ-1 inhibitors., 12 (7.0): [PMID:34355187] [10.1039/D1MD00062D] |
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