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ID: ALA3192382
Max Phase: Preclinical
Molecular Formula: C13H11N5O4
Molecular Weight: 301.26
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: C/C(=N\Nc1ccc([N+](=O)[O-])cc1[N+](=O)[O-])c1cccnc1
Standard InChI: InChI=1S/C13H11N5O4/c1-9(10-3-2-6-14-8-10)15-16-12-5-4-11(17(19)20)7-13(12)18(21)22/h2-8,16H,1H3/b15-9+
Standard InChI Key: VVKPAPVCAGGPPH-OQLLNIDSSA-N
Associated Targets(Human)
MEN1 Tchem Menin/Histone-lysine N-methyltransferase MLL (48157 Activities)
NFE2L2 Tchem Nuclear factor erythroid 2-related factor 2 (95332 Activities)
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EYA2 Tbio Eyes absent homolog 2 (5884 Activities)
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BAZ2B Tchem Bromodomain adjacent to zinc finger domain protein 2B (56204 Activities)
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POLI Tchem DNA polymerase iota (116820 Activities)
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GNAS Tbio Guanine nucleotide-binding protein G(s), subunit alpha (103405 Activities)
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MBNL1 Tbio Muscleblind-like protein 1 (34431 Activities)
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Associated Targets(non-human)
Saccharomyces cerevisiae (19171 Activities)
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Plasmodium falciparum (966862 Activities)
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MSRA Mitochondrial peptide methionine sulfoxide reductase (338 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: 301.26 | Molecular Weight (Monoisotopic): 301.0811 | AlogP: 2.73 | #Rotatable Bonds: 5 |
| Polar Surface Area: 123.56 | Molecular Species: NEUTRAL | HBA: 7 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 9 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 11.24 | CX Basic pKa: 4.32 | CX LogP: 2.96 | CX LogD: 2.96 |
| Aromatic Rings: 2 | Heavy Atoms: 22 | QED Weighted: 0.51 | Np Likeness Score: -1.80 |
References
| 1. PubChem BioAssay data set, |
Source
Source(1):