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ID: ALA1453503
Max Phase: Preclinical
Molecular Formula: C15H11BrN2O
Molecular Weight: 315.17
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: Oc1nc(Nc2ccccc2)cc2cc(Br)ccc12
Standard InChI: InChI=1S/C15H11BrN2O/c16-11-6-7-13-10(8-11)9-14(18-15(13)19)17-12-4-2-1-3-5-12/h1-9H,(H2,17,18,19)
Standard InChI Key: XFUGVANZIRUHLB-UHFFFAOYSA-N
Associated Targets(Human)
Serine/threonine protein phosphatase PP1-alpha catalytic subunit 133 Activities
Serine/threonine-protein phosphatase 127 Activities
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Nuclear factor erythroid 2-related factor 2 95332 Activities
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Importin subunit beta-1/Snurportin-1 25097 Activities
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GTP-binding nuclear protein Ran/Importin subunit beta-1/Snurportin-1 21853 Activities
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DNA polymerase iota 116820 Activities
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DNA polymerase eta 21678 Activities
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HepG2 196354 Activities
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DNA polymerase kappa 8653 Activities
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Geminin 128009 Activities
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Sphingomyelin phosphodiesterase 13561 Activities
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Tyrosyl-DNA phosphodiesterase 1 345557 Activities
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Ubiquitin carboxyl-terminal hydrolase 1 22556 Activities
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Tyrosyl-DNA phosphodiesterase 2 864 Activities
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Caspase-6 1213 Activities
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Rap guanine nucleotide exchange factor 3 15528 Activities
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Dual specificity phosphatase Cdc25B 1099 Activities
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Associated Targets(non-human)
Replicative DNA helicase 4206 Activities
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Protein RecA 2211 Activities
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Thioredoxin reductase 1, cytoplasmic 45279 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: 315.17 | Molecular Weight (Monoisotopic): 314.0055 | AlogP: 4.45 | #Rotatable Bonds: 2 |
| Polar Surface Area: 45.15 | Molecular Species: NEUTRAL | HBA: 3 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 3 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 11.51 | CX Basic pKa: 0.93 | CX LogP: 4.84 | CX LogD: 4.84 |
| Aromatic Rings: 3 | Heavy Atoms: 19 | QED Weighted: 0.73 | Np Likeness Score: -0.85 |
References
| 1. PubChem BioAssay data set, |
| 2. George Rosenker KM, Paquette WD, Johnston PA, Sharlow ER, Vogt A, Bakan A, Lazo JS, Wipf P.. (2015) Synthesis and biological evaluation of 3-aminoisoquinolin-1(2H)-one based inhibitors of the dual-specificity phosphatase Cdc25B., 23 (12): [PMID:25703307] [10.1016/j.bmc.2015.01.043] |
Source
Source(2):