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ID: ALA1526088
Max Phase: Preclinical
Molecular Formula: C21H19BrN2O5S
Molecular Weight: 491.36
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CCc1ccc(NC2=NC(=O)/C(=C/c3cc(Br)c(OCC(=O)O)c(OC)c3)S2)cc1
Standard InChI: InChI=1S/C21H19BrN2O5S/c1-3-12-4-6-14(7-5-12)23-21-24-20(27)17(30-21)10-13-8-15(22)19(16(9-13)28-2)29-11-18(25)26/h4-10H,3,11H2,1-2H3,(H,25,26)(H,23,24,27)/b17-10-
Standard InChI Key: ILBKHLJIVOZMET-YVLHZVERSA-N
Associated Targets(Human)
Menin/Histone-lysine N-methyltransferase MLL 48157 Activities
Lethal(3)malignant brain tumor-like protein 1 14536 Activities
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DNA polymerase beta 23632 Activities
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Lysine-specific demethylase 4A 52245 Activities
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Hematopoietic cell protein-tyrosine phosphatase 70Z-PEP 1215 Activities
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Dual specificity protein phosphatase 3 1161 Activities
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Histone acetyltransferase GCN5 14285 Activities
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Protein-tyrosine phosphatase G1 132 Activities
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Protein-tyrosine phosphatase LC-PTP 886 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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Vitamin D receptor 26531 Activities
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Apoptotic protease-activating factor 1 1188 Activities
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Chromobox protein homolog 1 92434 Activities
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DNA polymerase iota 116820 Activities
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Flap endonuclease 1 12055 Activities
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DNA polymerase eta 21678 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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Werner syndrome ATP-dependent helicase 8824 Activities
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Rap guanine nucleotide exchange factor 3 15528 Activities
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Serine/threonine-protein kinase PLK1 28605 Activities
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Bloom syndrome protein 4248 Activities
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Associated Targets(non-human)
Dual specificity protein phosphatase 6 459 Activities
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Nuclear receptor ROR-gamma 89407 Activities
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Envelope glycoprotein gp160 755 Activities
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Dengue virus type 2 NS3 protein 2214 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: 491.36 | Molecular Weight (Monoisotopic): 490.0198 | AlogP: 4.57 | #Rotatable Bonds: 7 |
| Polar Surface Area: 97.22 | Molecular Species: ACID | HBA: 6 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 7 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 2.55 | CX Basic pKa: | CX LogP: 4.54 | CX LogD: 1.03 |
| Aromatic Rings: 2 | Heavy Atoms: 30 | QED Weighted: 0.55 | Np Likeness Score: -1.20 |
References
| 1. PubChem BioAssay data set, |
| 2. PubChem BioAssay data set, |
Source
Source(1):