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ID: ALA244322
Max Phase: Preclinical
Molecular Formula: C16H11Br2NO2
Molecular Weight: 409.08
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: Cc1ccc(CN2C(=O)C(=O)c3cc(Br)cc(Br)c32)cc1
Standard InChI: InChI=1S/C16H11Br2NO2/c1-9-2-4-10(5-3-9)8-19-14-12(15(20)16(19)21)6-11(17)7-13(14)18/h2-7H,8H2,1H3
Standard InChI Key: ROACAUYKHASZRM-UHFFFAOYSA-N
Associated Targets(Human)
U-937 (7138 Activities)
Jurkat (10389 Activities)
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MCF7 (126967 Activities)
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PC-3 (62116 Activities)
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HCT-116 (91556 Activities)
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A-375 (9258 Activities)
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PARK7 Tbio Parkinson disease protein 7 (54 Activities)
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Molecule Features
| 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 |
Drug Indications
| MESH ID | MESH Heading | EFO IDs | EFO Terms | Max Phase for Indication | References |
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Mechanisms of Action
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
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Properties
| Molecular Weight: 409.08 | Molecular Weight (Monoisotopic): 406.9157 | AlogP: 4.25 | #Rotatable Bonds: 2 |
| Polar Surface Area: 37.38 | Molecular Species: | HBA: 2 | HBD: 0 |
| #RO5 Violations: 0 | HBA (Lipinski): 3 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: | CX LogP: 4.59 | CX LogD: 4.59 |
| Aromatic Rings: 2 | Heavy Atoms: 21 | QED Weighted: 0.70 | Np Likeness Score: -0.76 |
References
| 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] |
Source
Source(1):