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ID: ALA395485
Max Phase: Preclinical
Molecular Formula: C16H11Br2NO3
Molecular Weight: 425.08
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: COc1ccc(CN2C(=O)C(=O)c3cc(Br)cc(Br)c32)cc1
Standard InChI: InChI=1S/C16H11Br2NO3/c1-22-11-4-2-9(3-5-11)8-19-14-12(15(20)16(19)21)6-10(17)7-13(14)18/h2-7H,8H2,1H3
Standard InChI Key: DTFUDRWQOPLJNB-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: 425.08 | Molecular Weight (Monoisotopic): 422.9106 | AlogP: 3.95 | #Rotatable Bonds: 3 |
| Polar Surface Area: 46.61 | Molecular Species: NEUTRAL | HBA: 3 | HBD: 0 |
| #RO5 Violations: 0 | HBA (Lipinski): 4 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: | CX LogP: 3.92 | CX LogD: 3.92 |
| Aromatic Rings: 2 | Heavy Atoms: 22 | QED Weighted: 0.70 | Np Likeness Score: -0.61 |
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. Matesic L, Locke JM, Vine KL, Ranson M, Bremner JB, Skropeta D.. (2011) Synthesis and hydrolytic evaluation of acid-labile imine-linked cytotoxic isatin model systems., 19 (5): [PMID:21306903] [10.1016/j.bmc.2011.01.015] |
| 4. 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):