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ID: ALA1458563
Max Phase: Preclinical
Molecular Formula: C16H11N3O6
Molecular Weight: 341.28
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: Cc1ccc(N2C(=O)NC(=O)/C(=C\c3ccc([N+](=O)[O-])o3)C2=O)cc1
Standard InChI: InChI=1S/C16H11N3O6/c1-9-2-4-10(5-3-9)18-15(21)12(14(20)17-16(18)22)8-11-6-7-13(25-11)19(23)24/h2-8H,1H3,(H,17,20,22)/b12-8+
Standard InChI Key: DENKAGNNYVMEJL-XYOKQWHBSA-N
Associated Targets(Human)
Menin/Histone-lysine N-methyltransferase MLL 48157 Activities
ATP-dependent DNA helicase Q1 5575 Activities
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Histone-lysine N-methyltransferase MLL 17327 Activities
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Microtubule-associated protein tau 95507 Activities
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Aldehyde dehydrogenase 1A1 77053 Activities
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Lethal(3)malignant brain tumor-like protein 1 14536 Activities
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DNA polymerase beta 23632 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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Muscleblind-like protein 1 34431 Activities
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DNA-(apurinic or apyrimidinic site) lyase 38016 Activities
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Associated Targets(non-human)
Likely tRNA 2'-phosphotransferase 19 Activities
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Thioredoxin glutathione reductase 28579 Activities
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4'-phosphopantetheinyl transferase ffp 24982 Activities
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Putative fructose-1,6-bisphosphate aldolase 15559 Activities
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Guanyl-specific ribonuclease T1 24 Activities
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Luciferin 4-monooxygenase 66902 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: 341.28 | Molecular Weight (Monoisotopic): 341.0648 | AlogP: 2.16 | #Rotatable Bonds: 3 |
| Polar Surface Area: 122.76 | Molecular Species: NEUTRAL | HBA: 6 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 9 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 6.55 | CX Basic pKa: | CX LogP: 2.27 | CX LogD: 1.40 |
| Aromatic Rings: 2 | Heavy Atoms: 25 | QED Weighted: 0.39 | Np Likeness Score: -1.71 |
References
| 1. PubChem BioAssay data set, |
Source
Source(1):