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ID: ALA1533397
Max Phase: Preclinical
Molecular Formula: C14H9BrN2O4S
Molecular Weight: 381.21
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: O=C(/C=C/c1ccc(Br)o1)OCc1nc(O)c2sccc2n1
Standard InChI: InChI=1S/C14H9BrN2O4S/c15-10-3-1-8(21-10)2-4-12(18)20-7-11-16-9-5-6-22-13(9)14(19)17-11/h1-6H,7H2,(H,16,17,19)/b4-2+
Standard InChI Key: ZBYAFUVXGBOBGO-DUXPYHPUSA-N
Associated Targets(Human)
Lethal(3)malignant brain tumor-like protein 1 14536 Activities
Lysine-specific demethylase 4A 52245 Activities
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Histone acetyltransferase GCN5 14285 Activities
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Bromodomain adjacent to zinc finger domain protein 2B 56204 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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Flap endonuclease 1 12055 Activities
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DNA polymerase iota 116820 Activities
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DNA polymerase eta 21678 Activities
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Regulator of G-protein signaling 4 13867 Activities
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DNA polymerase kappa 8653 Activities
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DNA dC->dU-editing enzyme APOBEC-3F 14861 Activities
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Glutaminase kidney isoform, mitochondrial 16997 Activities
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Werner syndrome ATP-dependent helicase 8824 Activities
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Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1 36611 Activities
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Ubiquitin carboxyl-terminal hydrolase 1 22556 Activities
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Serine/threonine-protein kinase PLK1 28605 Activities
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DNA-(apurinic or apyrimidinic site) lyase 38016 Activities
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Rap guanine nucleotide exchange factor 3 15528 Activities
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Associated Targets(non-human)
Genome polyprotein 95 Activities
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Thioredoxin glutathione reductase 28579 Activities
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Beta-lactamase AmpC 62480 Activities
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6-phospho-1-fructokinase 7870 Activities
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Phosphoglycerate kinase, glycosomal 2184 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: 381.21 | Molecular Weight (Monoisotopic): 379.9466 | AlogP: 3.51 | #Rotatable Bonds: 4 |
| Polar Surface Area: 85.45 | Molecular Species: NEUTRAL | HBA: 7 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 6 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 10.98 | CX Basic pKa: | CX LogP: 4.16 | CX LogD: 4.16 |
| Aromatic Rings: 3 | Heavy Atoms: 22 | QED Weighted: 0.55 | Np Likeness Score: -1.70 |
References
| 1. PubChem BioAssay data set, |
Source
Source(1):