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ID: ALA1539235
Max Phase: Preclinical
Molecular Formula: C10H10BrNO4
Molecular Weight: 288.10
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: O=C(c1coc(=O)c(Br)c1)N1CCOCC1
Standard InChI: InChI=1S/C10H10BrNO4/c11-8-5-7(6-16-10(8)14)9(13)12-1-3-15-4-2-12/h5-6H,1-4H2
Standard InChI Key: FNUVJTCGUJKSEQ-UHFFFAOYSA-N
Associated Targets(Human)
Lysine-specific demethylase 4D-like 40243 Activities
Tyrosyl-DNA phosphodiesterase 1 345557 Activities
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Lethal(3)malignant brain tumor-like protein 1 14536 Activities
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15-hydroxyprostaglandin dehydrogenase [NAD+] 24926 Activities
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DNA polymerase beta 23632 Activities
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Lysine-specific demethylase 4A 52245 Activities
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Nuclear receptor subfamily 4 group A member 1 458 Activities
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Bromodomain adjacent to zinc finger domain protein 2B 56204 Activities
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Chromobox protein homolog 1 92434 Activities
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DNA polymerase iota 116820 Activities
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DNA polymerase eta 21678 Activities
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Carboxy-terminal domain RNA polymerase II polypeptide A small phosphatase 1 1031 Activities
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DNA polymerase kappa 8653 Activities
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Geminin 128009 Activities
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Glutaminase kidney isoform, mitochondrial 16997 Activities
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Sphingomyelin phosphodiesterase 13561 Activities
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Glucagon-like peptide 1 receptor 111429 Activities
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Werner syndrome ATP-dependent helicase 8824 Activities
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Guanine nucleotide-binding protein G(s), subunit alpha 103405 Activities
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Nuclear factor erythroid 2-related factor 2 95332 Activities
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Histone-lysine N-methyltransferase NSD2 803 Activities
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Muscleblind-like protein 1 34431 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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Associated Targets(non-human)
Bifunctional protein glmU 125 Activities
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Thioredoxin glutathione reductase 28579 Activities
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Thioredoxin reductase 1, cytoplasmic 45279 Activities
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Phosphoglycerate kinase, glycosomal 2184 Activities
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Phosphoglycerate kinase 480 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: 288.10 | Molecular Weight (Monoisotopic): 286.9793 | AlogP: 0.87 | #Rotatable Bonds: 1 |
| Polar Surface Area: 59.75 | Molecular Species: NEUTRAL | HBA: 4 | HBD: 0 |
| #RO5 Violations: 0 | HBA (Lipinski): 5 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: | CX LogP: 0.43 | CX LogD: 0.43 |
| Aromatic Rings: 1 | Heavy Atoms: 16 | QED Weighted: 0.77 | Np Likeness Score: -1.21 |
References
| 1. PubChem BioAssay data set, |
| 2. PubChem BioAssay data set, |
Source
Source(1):