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ID: ALA1310120
Max Phase: Preclinical
Molecular Formula: C10H7BrO3
Molecular Weight: 255.07
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CC1=C/C(=C\c2ccc(Br)o2)C(=O)O1
Standard InChI: InChI=1S/C10H7BrO3/c1-6-4-7(10(12)13-6)5-8-2-3-9(11)14-8/h2-5H,1H3/b7-5+
Standard InChI Key: MDNPWZAMXKTAQO-FNORWQNLSA-N
Associated Targets(Human)
Lysine-specific demethylase 4D-like 40243 Activities
DNA-(apurinic or apyrimidinic site) lyase 38016 Activities
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Tyrosyl-DNA phosphodiesterase 1 345557 Activities
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Lethal(3)malignant brain tumor-like protein 1 14536 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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DNA polymerase beta 23632 Activities
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Lysine-specific demethylase 4A 52245 Activities
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Histone-lysine N-methyltransferase, H3 lysine-9 specific 3 93046 Activities
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Bromodomain adjacent to zinc finger domain protein 2B 56204 Activities
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Runt-related transcription factor 1/Core-binding factor subunit beta 7867 Activities
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Chromobox protein homolog 1 92434 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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DNA polymerase kappa 8653 Activities
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DNA (cytosine-5)-methyltransferase 1 978 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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Histone-lysine N-methyltransferase NSD2 803 Activities
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Rap guanine nucleotide exchange factor 4 11476 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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Associated Targets(non-human)
6-phospho-1-fructokinase 7870 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: 255.07 | Molecular Weight (Monoisotopic): 253.9579 | AlogP: 2.89 | #Rotatable Bonds: 1 |
| Polar Surface Area: 39.44 | Molecular Species: NEUTRAL | HBA: 3 | HBD: 0 |
| #RO5 Violations: 0 | HBA (Lipinski): 3 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: | CX LogP: 2.05 | CX LogD: 2.05 |
| Aromatic Rings: 1 | Heavy Atoms: 14 | QED Weighted: 0.57 | Np Likeness Score: -0.41 |
References
| 1. PubChem BioAssay data set, |
Source
Source(1):